3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methyl-benzamide

ID: ALA5220752

PubChem CID: 156560498

Max Phase: Preclinical

Molecular Formula: C28H28N6O3

Molecular Weight: 496.57

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOc5ccccc54)nc3n2)c1

Standard InChI:  InChI=1S/C28H28N6O3/c1-18-17-36-14-12-33(18)26-21-10-11-22(19-6-5-7-20(16-19)27(35)29-2)30-25(21)31-28(32-26)34-13-15-37-24-9-4-3-8-23(24)34/h3-11,16,18H,12-15,17H2,1-2H3,(H,29,35)/t18-/m0/s1

Standard InChI Key:  YBQZFRVXNIAXTF-SFHVURJKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5220752

   ---

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: 496.57

Molecular Weight (Monoisotopic): 496.2223

AlogP: 3.81

#Rotatable Bonds: 4

Polar Surface Area: 92.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.46

Np Likeness Score: -1.26

References

1. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K..  (2022)  Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021).,  238  [PMID:35688004] [10.1016/j.ejmech.2022.114498]

Source

Source(1):

• Scientific Literature