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5-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-4-yl]pyrimidin-4-amine ID: ALA5290029
Chembl Id: CHEMBL5290029
Max Phase: Preclinical
Molecular Formula: C16H11FN6
Molecular Weight: 306.30
Associated Items:
Names and Identifiers Canonical SMILES: Nc1ncncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
Standard InChI: InChI=1S/C16H11FN6/c17-10-1-3-11(4-2-10)23-16-14(8-22-23)12(5-6-20-16)13-7-19-9-21-15(13)18/h1-9H,(H2,18,19,21)
Standard InChI Key: OEVSKJAZBGCGII-UHFFFAOYSA-N
Associated Targets(Human) 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: 306.30Molecular Weight (Monoisotopic): 306.1029AlogP: 2.60#Rotatable Bonds: 2Polar Surface Area: 82.51Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.17CX LogP: 1.86CX LogD: 1.86Aromatic Rings: 4Heavy Atoms: 23QED Weighted: 0.62Np Likeness Score: -1.64
References 1. Padmakar Darne C, Velaparthi U, Saulnier M, Frennesson D, Liu P, Huang A, Tokarski J, Fura A, Spires T, Newitt J, Spires VM, Obermeier MT, Elzinga PA, Gottardis MM, Jayaraman L, Vite GD, Balog A.. (2022) The discovery of BMS-737 as a potent, CYP17 lyase-selective inhibitor for the treatment of castration-resistant prostate cancer., 75 [PMID:36031020 ] [10.1016/j.bmcl.2022.128951 ]
