4-(cyclobutanecarbonyl)-1-((2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purin-8-yl)methyl)piperazin-2-one

ID: ALA5272165

Chembl Id: CHEMBL5272165

Max Phase: Preclinical

Molecular Formula: C29H35N9O3

Molecular Weight: 557.66

Names and Identifiers

Canonical SMILES:  CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C(=O)C4CCC4)CC3=O)n(C)c2n1

Standard InChI:  InChI=1S/C29H35N9O3/c1-3-22-30-20-9-4-5-10-21(20)38(22)29-32-26-25(27(33-29)35-13-15-41-16-14-35)31-23(34(26)2)17-36-11-12-37(18-24(36)39)28(40)19-7-6-8-19/h4-5,9-10,19H,3,6-8,11-18H2,1-2H3

Standard InChI Key:  ZGZMQKJLWFWWDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272165

   ---

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: 557.66

Molecular Weight (Monoisotopic): 557.2863

AlogP: 2.07

#Rotatable Bonds: 6

Polar Surface Area: 114.51

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.92

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.35

Np Likeness Score: -1.61

References

1. Huang J, Chen L, Wu J, Ai D, Zhang JQ, Chen TG, Wang L..  (2022)  Targeting the PI3K/AKT/mTOR Signaling Pathway in the Treatment of Human Diseases: Current Status, Trends, and Solutions.,  65  (24.0): [PMID:36503229] [10.1021/acs.jmedchem.2c01070]

Source

Source(1):

• Scientific Literature