ethyl (S)-2-(4-(3-cyclopropylureido)phenyl)-4-(3-methylmorpholino)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

ID: ALA5271617

Chembl Id: CHEMBL5271617

Max Phase: Preclinical

Molecular Formula: C24H30N6O4

Molecular Weight: 466.54

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1Cc2nc(-c3ccc(NC(=O)NC4CC4)cc3)nc(N3CCOC[C@@H]3C)c2C1

Standard InChI:  InChI=1S/C24H30N6O4/c1-3-34-24(32)29-12-19-20(13-29)27-21(28-22(19)30-10-11-33-14-15(30)2)16-4-6-17(7-5-16)25-23(31)26-18-8-9-18/h4-7,15,18H,3,8-14H2,1-2H3,(H2,25,26,31)/t15-/m0/s1

Standard InChI Key:  YBENAUBFAHYDHO-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA5271617

   ---

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: 466.54

Molecular Weight (Monoisotopic): 466.2329

AlogP: 3.12

#Rotatable Bonds: 5

Polar Surface Area: 108.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.01

CX Basic pKa: 4.21

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.70

Np Likeness Score: -1.70

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