3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)-1-piperidyl]benzoicacid

ID: ALA5280843

Chembl Id: CHEMBL5280843

Max Phase: Preclinical

Molecular Formula: C42H38Cl2N6O5

Molecular Weight: 777.71

Names and Identifiers

Canonical SMILES:  C[C@@H](c1cccc(Cl)c1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCOC3=O)CC2)[nH]c2cc(Cl)ccc12

Standard InChI:  InChI=1S/C42H38Cl2N6O5/c1-25(27-9-5-10-29(43)21-27)50-24-45-37(26-7-3-2-4-8-26)39(50)36-32-13-12-30(44)23-33(32)46-38(36)40(51)47-34-22-28(41(52)53)11-14-35(34)48-18-15-31(16-19-48)49-17-6-20-55-42(49)54/h2-5,7-14,21-25,31,46H,6,15-20H2,1H3,(H,47,51)(H,52,53)/t25-/m0/s1

Standard InChI Key:  IBRPHKCUTJQHLB-VWLOTQADSA-N

Alternative Forms

1. Parent:

   

   ALA5280843

   ---

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: 777.71

Molecular Weight (Monoisotopic): 776.2281

AlogP: 9.38

#Rotatable Bonds: 9

Polar Surface Area: 132.79

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.34

CX Basic pKa: 4.96

CX LogP: 6.95

CX LogD: 4.93

Aromatic Rings: 6

Heavy Atoms: 55

QED Weighted: 0.13

Np Likeness Score: -1.12

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