8-cyclopentyl-6-(6-methoxypyridin-3-yl)-4-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one

ID: ALA3218401

Chembl Id: CHEMBL3218401

PubChem CID: 59258904

Max Phase: Preclinical

Molecular Formula: C20H23N5O2

Molecular Weight: 365.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1nc(C)c2cc(-c3ccc(OC)nc3)c(=O)n(C3CCCC3)c2n1

Standard InChI:  InChI=1S/C20H23N5O2/c1-12-15-10-16(13-8-9-17(27-3)22-11-13)19(26)25(14-6-4-5-7-14)18(15)24-20(21-2)23-12/h8-11,14H,4-7H2,1-3H3,(H,21,23,24)

Standard InChI Key:  KBIZOMLODGCSPM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3218401

   8-Cyclopentyl-6-(6-methoxypyridin-3-yl)-4-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 365.44

Molecular Weight (Monoisotopic): 365.1852

AlogP: 3.33

#Rotatable Bonds: 4

Polar Surface Area: 81.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.54

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -1.11

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]

2.  (2014)  4-methylpyridopyrimidinone compounds, 

Source

Source(2):

• Scientific Literature
• BindingDB Database