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Identification
NameN-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
Accession NumberDB08122
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 329.374
Monoisotopic: 329.083412051
Chemical FormulaC16H15N3O3S
InChI KeyInChIKey=IKASAFLVQIJQOK-UVTDQMKNSA-N
InChI
InChI=1S/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/b14-10-
IUPAC Name
N-methyl-4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzene-1-sulfonamide
SMILES
CNS(=O)(=O)C1=CC=C(N\C=C2/C(=O)NC3=C2C=CC=C3)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentAminobenzenesulfonamides
Alternative Parents
Substituents
  • Aminobenzenesulfonamide
  • Dihydroindole
  • Indole or derivatives
  • Substituted aniline
  • Aniline
  • Vinylogous amide
  • Aminosulfonyl compound
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Enamine
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9957
Blood Brain Barrier-0.546
Caco-2 permeable-0.5682
P-glycoprotein substrateNon-substrate0.6647
P-glycoprotein inhibitor INon-inhibitor0.7101
P-glycoprotein inhibitor IINon-inhibitor0.5452
Renal organic cation transporterNon-inhibitor0.8739
CYP450 2C9 substrateSubstrate0.5274
CYP450 2D6 substrateNon-substrate0.8446
CYP450 3A4 substrateNon-substrate0.6234
CYP450 1A2 substrateNon-inhibitor0.6509
CYP450 2C9 inhibitorInhibitor0.5074
CYP450 2D6 inhibitorNon-inhibitor0.8514
CYP450 2C19 inhibitorNon-inhibitor0.5396
CYP450 3A4 inhibitorInhibitor0.5
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9016
Ames testNon AMES toxic0.6687
CarcinogenicityNon-carcinogens0.7998
BiodegradationNot ready biodegradable0.9967
Rat acute toxicity2.2863 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9644
hERG inhibition (predictor II)Non-inhibitor0.8246
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.118 mg/mLALOGPS
logP1.03ALOGPS
logP1.34ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)10.64ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area87.3 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity90.99 m3·mol-1ChemAxon
Polarizability34.01 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Metal ion binding
Specific Function:
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
Gene Name:
CDK2
Uniprot ID:
P24941
Molecular Weight:
33929.215 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 ]
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Drug created on September 15, 2010 15:28 / Updated on August 17, 2016 12:24