3-[2-(tert-butylamino)-1-[[4-[(4-chloro-2-methyl-anilino)methyl]phenyl]methyl-formyl-amino]-2-oxo-ethyl]-6-chloro-1H-indole-2-carboxylic acid

ID: ALA5273558

Chembl Id: CHEMBL5273558

Max Phase: Preclinical

Molecular Formula: C31H32Cl2N4O4

Molecular Weight: 595.53

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)ccc1NCc1ccc(CN(C=O)C(C(=O)NC(C)(C)C)c2c(C(=O)O)[nH]c3cc(Cl)ccc23)cc1

Standard InChI:  InChI=1S/C31H32Cl2N4O4/c1-18-13-21(32)10-12-24(18)34-15-19-5-7-20(8-6-19)16-37(17-38)28(29(39)36-31(2,3)4)26-23-11-9-22(33)14-25(23)35-27(26)30(40)41/h5-14,17,28,34-35H,15-16H2,1-4H3,(H,36,39)(H,40,41)

Standard InChI Key:  FGYLISBTHFRGGY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273558

   ---

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: 595.53

Molecular Weight (Monoisotopic): 594.1801

AlogP: 6.71

#Rotatable Bonds: 10

Polar Surface Area: 114.53

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.85

CX Basic pKa: 3.25

CX LogP: 4.87

CX LogD: 2.22

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -1.15

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