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Identification
NameN-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide
Accession NumberDB08133
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: 316.335
Monoisotopic: 316.06301096
Chemical FormulaC14H12N4O3S
InChI KeyInChIKey=MNHPHKFLWAPNOV-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)
IUPAC Name
N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide
SMILES
NS(=O)(=O)C1=CC=C(NC(=O)C2=NNC3=C2C=CC=C3)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • N-arylamide
  • Benzenesulfonamide
  • Indazole
  • Benzopyrazole
  • Heteroaromatic compound
  • Aminosulfonyl compound
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Pyrazole
  • Azole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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+0.9962
Blood Brain Barrier+0.8922
Caco-2 permeable-0.581
P-glycoprotein substrateNon-substrate0.8479
P-glycoprotein inhibitor INon-inhibitor0.9115
P-glycoprotein inhibitor IINon-inhibitor0.7461
Renal organic cation transporterNon-inhibitor0.9014
CYP450 2C9 substrateNon-substrate0.7209
CYP450 2D6 substrateNon-substrate0.8729
CYP450 3A4 substrateNon-substrate0.7127
CYP450 1A2 substrateNon-inhibitor0.6925
CYP450 2C9 inhibitorNon-inhibitor0.7232
CYP450 2D6 inhibitorNon-inhibitor0.92
CYP450 2C19 inhibitorNon-inhibitor0.7908
CYP450 3A4 inhibitorNon-inhibitor0.7754
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6643
Ames testNon AMES toxic0.7757
CarcinogenicityNon-carcinogens0.7601
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.0970 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9917
hERG inhibition (predictor II)Non-inhibitor0.8441
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 Solubility0.0266 mg/mLALOGPS
logP1.83ALOGPS
logP1.38ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)9.32ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.94 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.39 m3·mol-1ChemAxon
Polarizability31.29 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