(5-(2-((2R,6S)-2,6-dimethylmorpholino)-4-morpholinopyrido[2,3-d]pyrimidin-7-yl)-2-methoxyphenyl)methanamine

ID: ALA5281970

Chembl Id: CHEMBL5281970

Max Phase: Preclinical

Molecular Formula: C25H32N6O3

Molecular Weight: 464.57

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CN

Standard InChI:  InChI=1S/C25H32N6O3/c1-16-14-31(15-17(2)34-16)25-28-23-20(24(29-25)30-8-10-33-11-9-30)5-6-21(27-23)18-4-7-22(32-3)19(12-18)13-26/h4-7,12,16-17H,8-11,13-15,26H2,1-3H3/t16-,17+

Standard InChI Key:  PPZDZZXHCHKJJS-CALCHBBNSA-N

Alternative Forms

1. Parent:

   

   ALA5281970

   ---

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): 464.2536

AlogP: 2.61

#Rotatable Bonds: 5

Polar Surface Area: 98.86

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.63

CX LogP: 3.42

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: -1.10

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