4-[(4S)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-isopropyl-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile

ID: ALA5288152

Chembl Id: CHEMBL5288152

Max Phase: Preclinical

Molecular Formula: C29H27ClN6O3

Molecular Weight: 543.03

Names and Identifiers

Canonical SMILES:  COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(C#N)cc2)N([C@@H](C)c2cccc(Cl)c2)C3=O)c(OC)n1

Standard InChI:  InChI=1S/C29H27ClN6O3/c1-16(2)35-25-23(33-26(35)22-15-32-29(39-5)34-27(22)38-4)28(37)36(17(3)20-7-6-8-21(30)13-20)24(25)19-11-9-18(14-31)10-12-19/h6-13,15-17,24H,1-5H3/t17-,24-/m0/s1

Standard InChI Key:  HBCMUWSFAJQEHC-XDHUDOTRSA-N

Alternative Forms

1. Parent:

   

   ALA5288152

   ---

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: 543.03

Molecular Weight (Monoisotopic): 542.1833

AlogP: 5.77

#Rotatable Bonds: 7

Polar Surface Area: 106.16

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.19

CX Basic pKa: 2.52

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -1.22

References

1. Zhang S, Lou J, Li Y, Zhou F, Yan Z, Lyu X, Zhao Y..  (2021)  Recent Progress and Clinical Development of Inhibitors that Block MDM4/p53 Protein-Protein Interactions.,  64  (15.0): [PMID:34286973] [10.1021/acs.jmedchem.1c00940]

Source

Source(1):

• Scientific Literature