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)

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Pik3ca PI3-kinase p110-alpha subunit (153 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: 350.42Molecular Weight (Monoisotopic): 350.1743AlogP: 2.96#Rotatable Bonds: 3
Polar 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: 2.37
Aromatic 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,  (2): [10.1039/C0MD00072H]

Source