Identification
NameN-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide
Accession NumberDB08133
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: 316.335
Monoisotopic: 316.06301096
Chemical FormulaC14H12N4O3S
InChI KeyMNHPHKFLWAPNOV-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cyclin-dependent kinase 2ProteinunknownNot AvailableHumanP24941 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 Solubility0.0266 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentAromatic anilides
Alternative ParentsIndazole-3-carboxamides / Benzenesulfonamides / Benzenesulfonyl compounds / Pyrazole-5-carboxamides / 2-heteroaryl carboxamides / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary carboxylic acid amides / Azacyclic compounds
SubstituentsAromatic anilide / Indazole-3-carboxamide / Benzenesulfonamide / Benzopyrazole / Indazole / Benzenesulfonyl group / 2-heteroaryl carboxamide / Pyrazole-5-carboxamide / Organosulfonic acid amide / Azole
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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
Uniprot Name:
Cyclin-dependent kinase 2
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 ]
Drug created on September 15, 2010 15:28 / Updated on June 11, 2017 21:14