NAV

Hadacidin

Identification

Generic Name
Hadacidin
DrugBank Accession Number
DB02109
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 119.0761
Monoisotopic: 119.021857653
Chemical Formula
C3H5NO4
Synonyms
  • Hadacidine
  • N-formyl hydroxyaminoacetic acid
  • N-formyl-N- hydroxyaminoacetic acid
  • N-hydroxyformamidoacetic acid
External IDs
  • NSC-521778
  • NSC-72962
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAdenylosuccinate synthetaseNot AvailableEscherichia coli (strain K12)
UAdenylosuccinate synthetase isozyme 1Not AvailableHumans
UAdenylosuccinate synthetase
inhibitor
Plasmodium falciparum
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
Integrate drug-drug
interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Hadacidin is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Hadacidin is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Hadacidin is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Hadacidin is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Hadacidin is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-formyl-alpha amino acids. These are compounds containing an alpha amino acid which bears a formyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-formyl-alpha amino acids
Alternative Parents
N-hydroxyl-alpha-amino acids / Hydroxamic acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Hydroxamic acid / Monocarboxylic acid or derivatives / N-formyl-alpha-amino acid / N-hydroxyl-alpha-amino acid / Organic nitrogen compound / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
monocarboxylic acid, N-hydroxy amino acid, aldehyde (CHEBI:43040)
Affected organisms
Not Available

Chemical Identifiers

UNII
BFO5P1010A
CAS number
689-13-4
InChI Key
URJHVPKUWOUENU-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)
IUPAC Name
2-(N-hydroxyformamido)acetic acid
SMILES
ON(CC(O)=O)C=O

References

General References
Not Available
PubChem Compound
12717
PubChem Substance
46505891
ChemSpider
12194
BindingDB
50149248
ChEBI
43040
ChEMBL
CHEMBL331373
ZINC
ZINC000001482078
Therapeutic Targets Database
DNC000723
PDBe Ligand
HDA
Wikipedia
Hadacidin
PDB Entries
1cg0 / 1cg1 / 1cg3 / 1ch8 / 1cib / 1gim / 1gin / 1juy / 1kkb / 1kkf …
show 8 more

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility50.0 mg/mLALOGPS
logP-0.97ALOGPS
logP-1.4Chemaxon
logS-0.38ALOGPS
pKa (Strongest Acidic)3.28Chemaxon
pKa (Strongest Basic)-5.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area77.84 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity22.72 m3·mol-1Chemaxon
Polarizability9.37 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5771
Blood Brain Barrier+0.8934
Caco-2 permeable-0.646
P-glycoprotein substrateNon-substrate0.8403
P-glycoprotein inhibitor INon-inhibitor0.9501
P-glycoprotein inhibitor IINon-inhibitor0.9516
Renal organic cation transporterNon-inhibitor0.967
CYP450 2C9 substrateNon-substrate0.8383
CYP450 2D6 substrateNon-substrate0.8458
CYP450 3A4 substrateNon-substrate0.6561
CYP450 1A2 substrateNon-inhibitor0.8667
CYP450 2C9 inhibitorNon-inhibitor0.9039
CYP450 2D6 inhibitorNon-inhibitor0.8979
CYP450 2C19 inhibitorNon-inhibitor0.8601
CYP450 3A4 inhibitorNon-inhibitor0.8812
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9794
Ames testNon AMES toxic0.6094
CarcinogenicityNon-carcinogens0.5905
BiodegradationNot ready biodegradable0.7694
Rat acute toxicity2.0039 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9899
hERG inhibition (predictor II)Non-inhibitor0.9557
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-054o-9000000000-f95c6a45516248cdb55e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-c81b017e3ea3b8cdbd9b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-7e8740d13bcfa4334d0c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-9000000000-20a1a1c0585b7cdcdf06
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0596-9000000000-a6b40390beb01405a434
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abd-9000000000-67188ffe45501f45fe86
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5164ca250ec5366704f7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-119.9342359
predicted
DarkChem Lite v0.1.0
[M-H]-120.1592359
predicted
DarkChem Lite v0.1.0
[M-H]-117.74673
predicted
DeepCCS 1.0 (2019)
[M+H]+121.1794359
predicted
DarkChem Lite v0.1.0
[M+H]+121.2504359
predicted
DarkChem Lite v0.1.0
[M+H]+119.903854
predicted
DeepCCS 1.0 (2019)
[M+Na]+120.9432359
predicted
DarkChem Lite v0.1.0
[M+Na]+121.2226359
predicted
DarkChem Lite v0.1.0
[M+Na]+128.49925
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Adenylosuccinate synthetase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Plays an important role in the de novo pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
Gene Name
purA
Uniprot ID
P0A7D4
Uniprot Name
Adenylosuccinate synthetase
Molecular Weight
47344.585 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
Details2. Adenylosuccinate synthetase isozyme 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phosphate ion binding
Specific Function
Component of the purine nucleotide cycle (PNC), which interconverts IMP and AMP to regulate the nucleotide levels in various tissues, and which contributes to glycolysis and ammoniagenesis. Catalyz...
Gene Name
ADSSL1
Uniprot ID
Q8N142
Uniprot Name
Adenylosuccinate synthetase isozyme 1
Molecular Weight
50208.16 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details3. Adenylosuccinate synthetase
Kind
Protein
Organism
Plasmodium falciparum
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Metal ion binding
Specific Function
Plays an important role in the salvage pathway for purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP (By similarity).
Gene Name
Adss
Uniprot ID
Q9U8D3
Uniprot Name
Adenylosuccinate synthetase
Molecular Weight
50064.525 Da
References
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52