1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE

Identification

Generic Name
1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE
DrugBank Accession Number
DB08527
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 356.359
Monoisotopic: 356.06915897
Chemical Formula
C15H12N6O3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-A2Not AvailableHumans
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
Medicalerrors
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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 indazole-3-carboxamides. These are aromatic compounds containing an indazole ring system that is substituted at the 3-position with a carboxamide group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrazoles
Sub Class
Indazoles
Direct Parent
Indazole-3-carboxamides
Alternative Parents
Phenylpyrazoles / Benzenesulfonamides / Benzenesulfonyl compounds / Pyrazole-5-carboxamides / 2-heteroaryl carboxamides / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Primary carboxylic acid amides / Azacyclic compounds
show 5 more
Substituents
2-heteroaryl carboxamide / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carboxamide group / Carboxylic acid derivative
show 19 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
HGAKLLFPOGATII-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24)
IUPAC Name
1-(4-sulfamoylphenyl)-1H,6H-pyrazolo[3,4-g]indazole-3-carboxamide
SMILES
NC(=O)C1=NN(C2=C1C=CC1=C2C=NN1)C1=CC=C(C=C1)S(N)(=O)=O

References

General References
Not Available
PubChem Compound
5331010
PubChem Substance
99444998
ChemSpider
20120330
BindingDB
7167
ChEMBL
CHEMBL360520
ZINC
ZINC000014945777
PDBe Ligand
SBC
PDB Entries
2bkz

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 Solubility0.261 mg/mLALOGPS
logP1.02ALOGPS
logP0.24ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)10.67ChemAxon
pKa (Strongest Basic)0.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area149.75 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity91.63 m3·mol-1ChemAxon
Polarizability34.41 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+0.9392
Caco-2 permeable-0.5391
P-glycoprotein substrateNon-substrate0.8613
P-glycoprotein inhibitor INon-inhibitor0.908
P-glycoprotein inhibitor IINon-inhibitor0.6552
Renal organic cation transporterNon-inhibitor0.9072
CYP450 2C9 substrateNon-substrate0.6573
CYP450 2D6 substrateNon-substrate0.8456
CYP450 3A4 substrateNon-substrate0.6619
CYP450 1A2 substrateNon-inhibitor0.5261
CYP450 2C9 inhibitorInhibitor0.5734
CYP450 2D6 inhibitorNon-inhibitor0.8294
CYP450 2C19 inhibitorNon-inhibitor0.6034
CYP450 3A4 inhibitorNon-inhibitor0.6186
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5884
Ames testNon AMES toxic0.7679
CarcinogenicityNon-carcinogens0.7064
BiodegradationNot ready biodegradable0.9959
Rat acute toxicity2.1452 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9943
hERG inhibition (predictor II)Non-inhibitor0.8374
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
Gene Name
CCNA2
Uniprot ID
P20248
Uniprot Name
Cyclin-A2
Molecular Weight
48550.365 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]
Details
2. 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. [PubMed:10592235]

Drug created on September 15, 2010 21:32 / Updated on June 12, 2020 16:52