Mdl-29951

Identification

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Name
Mdl-29951
Accession Number
DB04175  (EXPT00939)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
101861-63-6
Weight
Average: 302.11
Monoisotopic: 300.990863195
Chemical Formula
C12H9Cl2NO4
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
446916
PubChem Substance
46509090
ChemSpider
394150
BindingDB
50004952
ChEMBL
CHEMBL31344
HET
CLI
PDB Entries
1lev

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Indolecarboxylic acid derivative / 3-alkylindole / Indole / Pyrrole-2-carboxylic acid / Pyrrole-2-carboxylic acid or derivatives / Aryl chloride / Aryl halide / Dicarboxylic acid or derivatives / Substituted pyrrole / Benzenoid
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 07:29