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Identification
Name3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE
Accession NumberDB08577
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 296.3205
Monoisotopic: 296.116092388
Chemical FormulaC17H16N2O3
InChI KeyJNDVEAXZWJIOKB-JYRVWZFOSA-N
InChI
InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-
IUPAC Name
3-(4-methyl-2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid
SMILES
CC1=CNC(\C=C2/C(=O)NC3=CC=CC=C23)=C1CCC(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassIndolines
Direct parentIndolines
Alternative parentsSubstituted Pyrroles; Benzene and Substituted Derivatives; Secondary Carboxylic Acid Amides; Enolates; Carboxylic Acids; Polyamines
Substituentsbenzene; substituted pyrrole; pyrrole; carboxamide group; secondary carboxylic acid amide; carboxylic acid derivative; enolate; polyamine; carboxylic acid; organonitrogen compound
Classification descriptionThis compound belongs to the indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9655
Blood Brain Barrier + 0.8852
Caco-2 permeable - 0.6724
P-glycoprotein substrate Substrate 0.5774
P-glycoprotein inhibitor I Non-inhibitor 0.9222
P-glycoprotein inhibitor II Non-inhibitor 0.9534
Renal organic cation transporter Non-inhibitor 0.8914
CYP450 2C9 substrate Non-substrate 0.7875
CYP450 2D6 substrate Non-substrate 0.8551
CYP450 3A4 substrate Non-substrate 0.5218
CYP450 1A2 substrate Inhibitor 0.5721
CYP450 2C9 substrate Non-inhibitor 0.6698
CYP450 2D6 substrate Non-inhibitor 0.8976
CYP450 2C19 substrate Non-inhibitor 0.7228
CYP450 3A4 substrate Non-inhibitor 0.5658
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7636
Ames test Non AMES toxic 0.7911
Carcinogenicity Non-carcinogens 0.9655
Biodegradation Not ready biodegradable 0.9798
Rat acute toxicity 2.4678 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9813
hERG inhibition (predictor II) Non-inhibitor 0.8919
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.214ALOGPS
logP2.09ALOGPS
logP2.86ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)4.15ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area82.19 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity85.32 m3·mol-1ChemAxon
Polarizability31.86 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5289418
PubChem Substance99445048
ChemSpider4451396
HETSU1
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Fibroblast growth factor receptor 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fibroblast growth factor receptor 1 P11362 Details

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

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Drug created on September 15, 2010 15:32 / Updated on September 16, 2013 18:10