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

ID: ALA3218405

Chembl Id: CHEMBL3218405

PubChem CID: 59259010

Max Phase: Preclinical

Molecular Formula: C18H19N5O3

Molecular Weight: 353.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCOC3)c2=O)cn1

Standard InChI:  InChI=1S/C18H19N5O3/c1-10-13-7-14(11-3-4-15(25-2)20-8-11)17(24)23(12-5-6-26-9-12)16(13)22-18(19)21-10/h3-4,7-8,12H,5-6,9H2,1-2H3,(H2,19,21,22)

Standard InChI Key:  SSOLRNZHGLSQCN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3218405

   2-Amino-6-(6-methoxypyridin-3-yl)-4-methyl-8-(oxolan-3-yl)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: 353.38

Molecular Weight (Monoisotopic): 353.1488

AlogP: 1.71

#Rotatable Bonds: 3

Polar Surface Area: 105.15

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.68

CX LogP: 0.90

CX LogD: 0.90

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -0.94

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