3-((2-nitrophenyl)diazenyl)-7-(4-(phenylsulfonyl)phenyl)pyrazolo[1,5-a]pyrimidin-2-amine

ID: ALA5291245

Chembl Id: CHEMBL5291245

Max Phase: Preclinical

Molecular Formula: C24H17N7O4S

Molecular Weight: 499.51

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1nn2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)ccnc2c1/N=N/c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C24H17N7O4S/c25-23-22(28-27-19-8-4-5-9-21(19)31(32)33)24-26-15-14-20(30(24)29-23)16-10-12-18(13-11-16)36(34,35)17-6-2-1-3-7-17/h1-15H,(H2,25,29)/b28-27+

Standard InChI Key:  KZVBBPUOPONLEN-BYYHNAKLSA-N

Alternative Forms

  1. Parent:

    ALA5291245

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Associated Targets(non-human)

Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Salmonella typhimurium (15756 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 499.51Molecular Weight (Monoisotopic): 499.1063AlogP: 5.13#Rotatable Bonds: 6
Polar Surface Area: 158.21Molecular Species: NEUTRALHBA: 10HBD: 1
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 1.73CX LogP: 5.29CX LogD: 5.29
Aromatic Rings: 5Heavy Atoms: 36QED Weighted: 0.19Np Likeness Score: -1.37

References

1. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source