NAV

N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide

Identification

Generic Name
N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide
DrugBank Accession Number
DB08133
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 316.335
Monoisotopic: 316.06301096
Chemical Formula
C14H12N4O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds 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.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Aromatic anilides
Alternative Parents
Indazole-3-carboxamides / Benzenesulfonamides / Benzenesulfonyl compounds / Pyrazole-5-carboxamides / 2-heteroaryl carboxamides / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary carboxylic acid amides / Azacyclic compounds
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Substituents
2-heteroaryl carboxamide / Aminosulfonyl compound / Aromatic anilide / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group / Benzopyrazole / Carboxamide group
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
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

References

General References
Not Available
PubChem Compound
9926933
PubChem Substance
99444604
ChemSpider
8102567
BindingDB
24635
ChEMBL
CHEMBL455946
ZINC
ZINC000015270554
PDBe Ligand
LZ3
PDB Entries
2vti

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0266 mg/mLALOGPS
logP1.83ALOGPS
logP1.38Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)9.69Chemaxon
pKa (Strongest Basic)-0.57Chemaxon
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00r2-1941000000-fcb11753f59ca23a6540
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0309000000-a56cfd3d1be350cd286d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0209000000-d31db12cc3735a22066c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0209000000-bdb8af4f42aa445762d6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-0906000000-13b6a9a1897c5c9f7da6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014m-1930000000-82bdc1483747f4b71ec1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-3900000000-ef505b30b1dc24573ff9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.72952
predicted
DeepCCS 1.0 (2019)
[M+H]+172.08751
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.05179
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Humans
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, N...
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. [Article]

Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52