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2-amino-8-cyclopentyl-6-(3-(hydroxymethyl)phenyl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one ID: ALA3218943
Chembl Id: CHEMBL3218943
PubChem CID: 59258965
Max Phase: Preclinical
Molecular Formula: C20H22N4O2
Molecular Weight: 350.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1nc(N)nc2c1cc(-c1cccc(CO)c1)c(=O)n2C1CCCC1
Standard InChI: InChI=1S/C20H22N4O2/c1-12-16-10-17(14-6-4-5-13(9-14)11-25)19(26)24(15-7-2-3-8-15)18(16)23-20(21)22-12/h4-6,9-10,15,25H,2-3,7-8,11H2,1H3,(H2,21,22,23)
Standard InChI Key: PBVKKMSOHDWEAO-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 350.42Molecular Weight (Monoisotopic): 350.1743AlogP: 2.96#Rotatable Bonds: 3Polar Surface Area: 94.03Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.68CX LogP: 2.37CX LogD: 2.37Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.76Np Likeness Score: -0.44
References 1. Cheng H, Bagrodia S, Bailey S, Edwards M, Hoffman J, Hu Q, Kania R, Knighton DR, Marx MA, Ninkovic S, Sun S, Zhang E. (2010) Discovery of the highly potent PI3K/mTOR dual inhibitor PF-04691502 through structure based drug design, 1 (2): [10.1039/C0MD00072H ]