3-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methyl-benzamide

ID: ALA5220606

PubChem CID: 156560495

Max Phase: Preclinical

Molecular Formula: C27H32N6O3

Molecular Weight: 488.59

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCO[C@@H]5CCC[C@@H]54)nc3n2)c1

Standard InChI:  InChI=1S/C27H32N6O3/c1-17-16-35-13-11-32(17)25-20-9-10-21(18-5-3-6-19(15-18)26(34)28-2)29-24(20)30-27(31-25)33-12-14-36-23-8-4-7-22(23)33/h3,5-6,9-10,15,17,22-23H,4,7-8,11-14,16H2,1-2H3,(H,28,34)/t17-,22-,23+/m0/s1

Standard InChI Key:  YCXYINFZTDDUSW-PDIWNELESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5220606

   ---

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: 488.59

Molecular Weight (Monoisotopic): 488.2536

AlogP: 3.03

#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: 2.00

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.60

Np Likeness Score: -0.91

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