Identification
NameN-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
Accession NumberDB07369
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 455.957
Monoisotopic: 455.107039982
Chemical FormulaC23H22ClN3O3S
InChI KeyYMJLSOJLEXWATP-UHFFFAOYSA-N
InChI
InChI=1S/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3
IUPAC Name
N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
SMILES
CN(C1=CC(Cl)=CC=C1)S(=O)(=O)C1=CC2=C(CC3=C(C)C(C)=C(C)N3)C(=O)N=C2C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Hepatocyte growth factor receptorProteinunknownNot AvailableHumanP08581 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00114 mg/mLALOGPS
logP3.5ALOGPS
logP3.77ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)18.21ChemAxon
pKa (Strongest Basic)-0.061ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.6 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity126.45 m3·mol-1ChemAxon
Polarizability46.42 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7585
Caco-2 permeable-0.5716
P-glycoprotein substrateNon-substrate0.5932
P-glycoprotein inhibitor INon-inhibitor0.6617
P-glycoprotein inhibitor IIInhibitor0.7866
Renal organic cation transporterNon-inhibitor0.7026
CYP450 2C9 substrateNon-substrate0.5148
CYP450 2D6 substrateNon-substrate0.8064
CYP450 3A4 substrateSubstrate0.612
CYP450 1A2 substrateNon-inhibitor0.5563
CYP450 2C9 inhibitorInhibitor0.6619
CYP450 2D6 inhibitorNon-inhibitor0.7758
CYP450 2C19 inhibitorInhibitor0.5771
CYP450 3A4 inhibitorInhibitor0.9319
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9363
Ames testNon AMES toxic0.6161
CarcinogenicityNon-carcinogens0.6676
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6797 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9737
hERG inhibition (predictor II)Non-inhibitor0.8648
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentSulfanilides
Alternative ParentsIndoles and derivatives / Chlorobenzenes / Substituted pyrroles / Organosulfonamides / Aryl chlorides / Heteroaromatic compounds / Aminosulfonyl compounds / N-acylimines / Carboxylic acids and derivatives / Azacyclic compounds
SubstituentsSulfanilide / Indole or derivatives / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Substituted pyrrole / Organosulfonic acid amide / Heteroaromatic compound / Pyrrole
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein tyrosine kinase activity
Specific Function:
Receptor tyrosine kinase that transduces signals from the extracellular matrix into the cytoplasm by binding to hepatocyte growth factor/HGF ligand. Regulates many physiological processes including proliferation, scattering, morphogenesis and survival. Ligand binding at the cell surface induces autophosphorylation of MET on its intracellular domain that provides docking sites for downstream sig...
Gene Name:
MET
Uniprot ID:
P08581
Uniprot Name:
Hepatocyte growth factor receptor
Molecular Weight:
155540.035 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 September 15, 2010 15:20 / Updated on June 11, 2017 21:07