(1R,2S,5R)-2-(((4'-chloro-[1,1'-biphenyl]-4-yl)methyl)thio)-5-((1,3-dioxoisoindolin-2-yl)methyl)cyclopentane-1-carboxylic acid

ID: ALA5276809

Chembl Id: CHEMBL5276809

Max Phase: Preclinical

Molecular Formula: C28H24ClNO4S

Molecular Weight: 506.02

Names and Identifiers

Canonical SMILES:  O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C28H24ClNO4S/c29-21-12-9-19(10-13-21)18-7-5-17(6-8-18)16-35-24-14-11-20(25(24)28(33)34)15-30-26(31)22-3-1-2-4-23(22)27(30)32/h1-10,12-13,20,24-25H,11,14-16H2,(H,33,34)/t20-,24-,25-/m0/s1

Standard InChI Key:  LEMPBGCFFWGHBZ-OPXMRZJTSA-N

Alternative Forms

1. Parent:

   

   ALA5276809

   ---

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: 506.02

Molecular Weight (Monoisotopic): 505.1115

AlogP: 6.02

#Rotatable Bonds: 7

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.07

CX Basic pKa: ┄

CX LogP: 5.99

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.37

References

1. Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T..  (2020)  Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview.,  194  [PMID:32224379] [10.1016/j.ejmech.2020.112260]

Source

Source(1):

• Scientific Literature