N-([1,1'-Biphenyl]-2-yl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

ID: ALA4781366

Chembl Id: CHEMBL4781366

PubChem CID: 8822794

Max Phase: Preclinical

Molecular Formula: C22H20N2O3S

Molecular Weight: 392.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H20N2O3S/c25-22-11-6-16-24(22)18-12-14-19(15-13-18)28(26,27)23-21-10-5-4-9-20(21)17-7-2-1-3-8-17/h1-5,7-10,12-15,23H,6,11,16H2

Standard InChI Key:  IPXPEBHSBBOIFE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781366

   4-(2-oxopyrrolidin-1-yl)-N-(2-phenylphenyl)benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.48

Molecular Weight (Monoisotopic): 392.1195

AlogP: 4.28

#Rotatable Bonds: 5

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.64

CX Basic pKa: ┄

CX LogP: 3.44

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.48

References

1. Gagné-Boulet M,Bouzriba C,Chavez Alvarez AC,Fortin S.  (2021)  Phenyl 4-(2-oxopyrrolidin-1-yl)benzenesulfonates and phenyl 4-(2-oxopyrrolidin-1-yl)benzenesulfonamides as new antimicrotubule agents targeting the colchicine-binding site.,  213  [PMID:33472119] [10.1016/j.ejmech.2020.113136]

Source

Source(1):

• Scientific Literature