NAV

Bb-3497

Identification

Generic Name
Bb-3497
DrugBank Accession Number
DB04368
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 329.435
Monoisotopic: 329.231456495
Chemical Formula
C16H31N3O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPeptide deformylaseNot AvailableEscherichia coli (strain K12)
UPeptide deformylase, mitochondrial
inhibitor
Humans
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
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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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Peptidomimetics
Sub Class
Hybrid peptides
Direct Parent
Hybrid peptides
Alternative Parents
Valine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Beta amino acids and derivatives / N-acyl amines / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Hydroxamic acids / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Aliphatic acyclic compound / Alpha-amino acid amide / Alpha-amino acid or derivatives / Beta amino acid or derivatives / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty acyl / Fatty amide / Hybrid peptide
show 13 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
235784-88-0
InChI Key
AVDLWYHBABSSHC-CHWSQXEVSA-N
InChI
InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1
IUPAC Name
(2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-[(N-hydroxyformamido)methyl]hexanamide
SMILES
[H][C@@](CCCC)(CN(O)C=O)C(=O)N[C@]([H])(C(=O)N(C)C)C(C)(C)C

References

General References
Not Available
PubChem Compound
159596
PubChem Substance
46504617
ChemSpider
140323
BindingDB
50104501
ChEMBL
CHEMBL431210
Therapeutic Targets Database
DNC000283
PDBe Ligand
BB1
PDB Entries
1g27

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 Solubility1.5 mg/mLALOGPS
logP1.39ALOGPS
logP1.1Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)8.39Chemaxon
pKa (Strongest Basic)-0.72Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area89.95 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity88.1 m3·mol-1Chemaxon
Polarizability36.42 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8378
Blood Brain Barrier+0.6905
Caco-2 permeable-0.6359
P-glycoprotein substrateSubstrate0.7192
P-glycoprotein inhibitor IInhibitor0.5721
P-glycoprotein inhibitor IINon-inhibitor0.7471
Renal organic cation transporterNon-inhibitor0.9675
CYP450 2C9 substrateNon-substrate0.8673
CYP450 2D6 substrateNon-substrate0.7969
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.8428
CYP450 2C9 inhibitorNon-inhibitor0.8096
CYP450 2D6 inhibitorNon-inhibitor0.8812
CYP450 2C19 inhibitorNon-inhibitor0.7208
CYP450 3A4 inhibitorNon-inhibitor0.7143
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9821
Ames testNon AMES toxic0.6525
CarcinogenicityNon-carcinogens0.5108
BiodegradationNot ready biodegradable0.9791
Rat acute toxicity2.4539 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9947
hERG inhibition (predictor II)Non-inhibitor0.7809
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-MSsplash10-00di-9100000000-3d244091c97ed3b7c849
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0098000000-a9e96e803a366f393459
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kdi-0549000000-69aba77ee040efa74560
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02u3-1963000000-02f570d9025a3fc7af5c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9830000000-96f130f8125aeba0271d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06r7-8910000000-613d2d3cb1a2ab1fe122
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fu-9600000000-4b2433572442d6009d2b
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]-190.6214018
predicted
DarkChem Lite v0.1.0
[M-H]-187.59206
predicted
DeepCCS 1.0 (2019)
[M+H]+190.7235018
predicted
DarkChem Lite v0.1.0
[M+H]+189.95006
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.4696018
predicted
DarkChem Lite v0.1.0
[M+Na]+196.41612
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Peptide deformylase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activi...
Gene Name
def
Uniprot ID
P0A6K3
Uniprot Name
Peptide deformylase
Molecular Weight
19328.23 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]
Details2. Peptide deformylase, mitochondrial
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Peptide deformylase activity
Specific Function
Removes the formyl group from the N-terminal Met of newly synthesized proteins.
Gene Name
PDF
Uniprot ID
Q9HBH1
Uniprot Name
Peptide deformylase, mitochondrial
Molecular Weight
27013.25 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