3-(2-(benzylthio)ethyl)-N-hydroxy-1-((4-methoxyphenyl)sulfonyl)-4,4-dimethylpyrrolidine-2-carboxamide

ID: ALA5289570

Chembl Id: CHEMBL5289570

Max Phase: Preclinical

Molecular Formula: C23H30N2O5S2

Molecular Weight: 478.64

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CC(C)(C)C(CCSCc3ccccc3)C2C(=O)NO)cc1

Standard InChI:  InChI=1S/C23H30N2O5S2/c1-23(2)16-25(32(28,29)19-11-9-18(30-3)10-12-19)21(22(26)24-27)20(23)13-14-31-15-17-7-5-4-6-8-17/h4-12,20-21,27H,13-16H2,1-3H3,(H,24,26)

Standard InChI Key:  APCLVQAXJIHPKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289570

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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: 478.64

Molecular Weight (Monoisotopic): 478.1596

AlogP: 3.54

#Rotatable Bonds: 9

Polar Surface Area: 95.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.71

CX Basic pKa: ┄

CX LogP: 3.53

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -0.69

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