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

ID: ALA1234353

Chembl Id: CHEMBL1234353

PubChem CID: 45480167

Max Phase: Preclinical

Molecular Formula: C21H24N4O2

Molecular Weight: 364.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1nc(C)c2cc(-c3cccc(CO)c3)c(=O)n(C3CCCC3)c2n1

Standard InChI:  InChI=1S/C21H24N4O2/c1-13-17-11-18(15-7-5-6-14(10-15)12-26)20(27)25(16-8-3-4-9-16)19(17)24-21(22-2)23-13/h5-7,10-11,16,26H,3-4,8-9,12H2,1-2H3,(H,22,23,24)

Standard InChI Key:  LASGWNJRSNLLFV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1234353

   8-Cyclopentyl-6-[3-(Hydroxymethyl)phenyl]-4-Methyl-2-(Methylamino)pyrido[2,3-D]pyrimidin-7(8h)-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: 364.45

Molecular Weight (Monoisotopic): 364.1899

AlogP: 3.42

#Rotatable Bonds: 4

Polar Surface Area: 80.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.53

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -0.49

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]

Source

Source(1):

• Scientific Literature