4-(4-imino-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)benzenesulfonamide

ID: ALA4161364

Chembl Id: CHEMBL4161364

PubChem CID: 145957463

Max Phase: Preclinical

Molecular Formula: C11H10N6O3S

Molecular Weight: 306.31

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N=c1[nH]c(=O)[nH]c2c1cnn2-c1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C11H10N6O3S/c12-9-8-5-14-17(10(8)16-11(18)15-9)6-1-3-7(4-2-6)21(13,19)20/h1-5H,(H2,13,19,20)(H3,12,15,16,18)

Standard InChI Key:  XGBQWTNNJKUZID-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4161364

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Associated Targets(Human)

MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDKN1A Tchem CDK-interacting protein 1 (92 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDKN1B Tbio Cyclin-dependent kinase inhibitor 1B (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 306.31Molecular Weight (Monoisotopic): 306.0535AlogP: -0.83#Rotatable Bonds: 2
Polar Surface Area: 150.48Molecular Species: NEUTRALHBA: 6HBD: 4
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 7.37CX Basic pKa: CX LogP: -0.28CX LogD: -0.56
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.49Np Likeness Score: -1.68

References

1. Hassan GS, Abdel Rahman DE, Nissan YM, Abdelmajeed EA, Abdelghany TM..  (2017)  Novel pyrazolopyrimidines: Synthesis, in vitro cytotoxic activity and mechanistic investigation.,  138  [PMID:28704759] [10.1016/j.ejmech.2017.07.003]

Source