2-amino-8-((1r,4r)-4-(2-hydroxyethoxy)cyclohexyl)-6-(6-methoxypyridin-3-yl)-4-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one

ID: ALA5274669

Chembl Id: CHEMBL5274669

Max Phase: Preclinical

Molecular Formula: C22H29N5O4

Molecular Weight: 427.51

Names and Identifiers

Canonical SMILES:  COc1ccc(C2Cc3c(C)nc(N)nc3N([C@H]3CC[C@H](OCCO)CC3)C2=O)cn1

Standard InChI:  InChI=1S/C22H29N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,12,15-16,18,28H,4-7,9-11H2,1-2H3,(H2,23,25,26)/t15-,16-,18?

Standard InChI Key:  HRZNYBHPZPGNIR-IBOPQAGSSA-N

Alternative Forms

1. Parent:

   

   ALA5274669

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 427.51

Molecular Weight (Monoisotopic): 427.2220

AlogP: 1.76

#Rotatable Bonds: 6

Polar Surface Area: 123.69

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.82

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: -0.35

References

1. Xu T, Sun D, Chen Y, Chen Y, Ouyang L..  (2020)  Targeting mTOR for fighting diseases: A revisited review of mTOR inhibitors.,  199  [PMID:32416459] [10.1016/j.ejmech.2020.112391]

Source

Source(1):

• Scientific Literature