3-(4-(3-(((S)-2-(4-chlorophenyl)-3-(4-((5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl)-3-oxopropyl)amino)propyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione

ID: ALA5278868

Chembl Id: CHEMBL5278868

Max Phase: Preclinical

Molecular Formula: C37H42ClN7O5

Molecular Weight: 700.24

Names and Identifiers

Canonical SMILES:  C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21

Standard InChI:  InChI=1S/C37H42ClN7O5/c1-22-18-30(46)33-32(22)34(41-21-40-33)43-14-16-44(17-15-43)36(49)27(24-7-9-25(38)10-8-24)19-39-13-3-5-23-4-2-6-26-28(23)20-45(37(26)50)29-11-12-31(47)42-35(29)48/h2,4,6-10,21-22,27,29-30,39,46H,3,5,11-20H2,1H3,(H,42,47,48)/t22-,27-,29?,30-/m1/s1

Standard InChI Key:  NDYSPBGLAOWGLE-IIJUMHHUSA-N

Alternative Forms

1. Parent:

   

   ALA5278868

   ---

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: 700.24

Molecular Weight (Monoisotopic): 699.2936

AlogP: 3.09

#Rotatable Bonds: 10

Polar Surface Area: 148.07

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.61

CX Basic pKa: 9.59

CX LogP: 2.76

CX LogD: 0.59

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.21

Np Likeness Score: -0.19

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