(2-methoxy-5-(2-((S)-3-methylmorpholino)-4-((3R)-3-methyltetrahydro-2H-pyran-4-yl)pyrido[2,3-d]pyrimidin-7-yl)phenyl)methanol

ID: ALA5265783

Chembl Id: CHEMBL5265783

Max Phase: Preclinical

Molecular Formula: C26H32N4O4

Molecular Weight: 464.57

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc3c(C4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO

Standard InChI:  InChI=1S/C26H32N4O4/c1-16-14-33-10-8-20(16)24-21-5-6-22(18-4-7-23(32-3)19(12-18)13-31)27-25(21)29-26(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,20,31H,8-11,13-15H2,1-3H3/t16-,17-,20?/m0/s1

Standard InChI Key:  QPPQETCVFWBCGA-NBJLRHFZSA-N

Alternative Forms

1. Parent:

   

   ALA5265783

   ---

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: 464.57

Molecular Weight (Monoisotopic): 464.2424

AlogP: 3.56

#Rotatable Bonds: 5

Polar Surface Area: 89.83

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.11

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: -0.14

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