6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1H-indole-2-carboxamide

ID: ALA5290391

Chembl Id: CHEMBL5290391

Max Phase: Preclinical

Molecular Formula: C38H42Cl2N6O

Molecular Weight: 669.70

Names and Identifiers

Canonical SMILES:  C[C@@H](c1cccc(Cl)c1)n1cnc(-c2ccccc2)c1-c1c(C(=O)NCCN2CCN(C3CCCCC3)CC2)[nH]c2cc(Cl)ccc12

Standard InChI:  InChI=1S/C38H42Cl2N6O/c1-26(28-11-8-12-29(39)23-28)46-25-42-35(27-9-4-2-5-10-27)37(46)34-32-16-15-30(40)24-33(32)43-36(34)38(47)41-17-18-44-19-21-45(22-20-44)31-13-6-3-7-14-31/h2,4-5,8-12,15-16,23-26,31,43H,3,6-7,13-14,17-22H2,1H3,(H,41,47)/t26-/m0/s1

Standard InChI Key:  UYMQKAVXRHKUHA-SANMLTNESA-N

Alternative Forms

1. Parent:

   

   ALA5290391

   ---

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: 669.70

Molecular Weight (Monoisotopic): 668.2797

AlogP: 8.29

#Rotatable Bonds: 9

Polar Surface Area: 69.19

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.33

CX Basic pKa: 8.94

CX LogP: 7.79

CX LogD: 6.23

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.17

Np Likeness Score: -1.19

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