NAV

Mdl-29951

Identification

Generic Name
Mdl-29951
DrugBank Accession Number
DB04175
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 302.11
Monoisotopic: 300.990863195
Chemical Formula
C12H9Cl2NO4
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
UFructose-1,6-bisphosphatase 1Not AvailableHumans
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 indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolecarboxylic acids and derivatives
Direct Parent
Indolecarboxylic acids and derivatives
Alternative Parents
3-alkylindoles / Pyrrole 2-carboxylic acids / Substituted pyrroles / Dicarboxylic acids and derivatives / Benzenoids / Aryl chlorides / Heteroaromatic compounds / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds
show 5 more
Substituents
3-alkylindole / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
101861-63-6
InChI Key
KNBSYZNKEAWABY-UHFFFAOYSA-N
InChI
InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)
IUPAC Name
3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid
SMILES
OC(=O)CCC1=C(NC2=C1C(Cl)=CC(Cl)=C2)C(O)=O

References

General References
Not Available
PubChem Compound
446916
PubChem Substance
46509090
ChemSpider
394150
BindingDB
50004952
ChEMBL
CHEMBL31344
ZINC
ZINC000000004763
PDBe Ligand
CLI
PDB Entries
1lev

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 Solubility0.0424 mg/mLALOGPS
logP2.46ALOGPS
logP2.94Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.37Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area90.39 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity69.8 m3·mol-1Chemaxon
Polarizability27.62 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9314
Blood Brain Barrier+0.8542
Caco-2 permeable-0.6577
P-glycoprotein substrateNon-substrate0.5909
P-glycoprotein inhibitor INon-inhibitor0.9847
P-glycoprotein inhibitor IINon-inhibitor0.9893
Renal organic cation transporterNon-inhibitor0.9281
CYP450 2C9 substrateNon-substrate0.8059
CYP450 2D6 substrateNon-substrate0.8361
CYP450 3A4 substrateNon-substrate0.6428
CYP450 1A2 substrateNon-inhibitor0.5674
CYP450 2C9 inhibitorNon-inhibitor0.9321
CYP450 2D6 inhibitorNon-inhibitor0.9091
CYP450 2C19 inhibitorNon-inhibitor0.8779
CYP450 3A4 inhibitorNon-inhibitor0.9349
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9616
Ames testNon AMES toxic0.9105
CarcinogenicityNon-carcinogens0.955
BiodegradationNot ready biodegradable0.9338
Rat acute toxicity2.5246 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9394
hERG inhibition (predictor II)Non-inhibitor0.9265
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-MSsplash10-0a4l-1090000000-818fb6ef83fd31aa626e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0029000000-f431b7987c2aa49e5a3a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-0090000000-1fa079b80c563ab4af9a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zgr-0094000000-81a850368071cb36081b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-0190000000-d13128a9197d64aed09d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-0290000000-74fadcfc7901e8068366
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-5970000000-ab29686bd03007d5b7b8
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]-155.35977
predicted
DeepCCS 1.0 (2019)
[M+H]+157.71779
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.81093
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Fructose-1,6-bisphosphatase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Monosaccharide binding
Specific Function
Catalyzes the hydrolysis of fructose 1,6-bisphosphate to fructose 6-phosphate in the presence of divalent cations, acting as a rate-limiting enzyme in gluconeogenesis. Plays a role in regulating gl...
Gene Name
FBP1
Uniprot ID
P09467
Uniprot Name
Fructose-1,6-bisphosphatase 1
Molecular Weight
36842.145 Da
References
  1. 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]

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