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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
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 499.51Molecular Weight (Monoisotopic): 499.1063AlogP: 5.13#Rotatable Bonds: 6Polar Surface Area: 158.21Molecular Species: NEUTRALHBA: 10HBD: 1#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: CX Basic pKa: 1.73CX LogP: 5.29CX LogD: 5.29Aromatic 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 ]