N-(3,5-Dimethoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

ID: ALA4751442

Chembl Id: CHEMBL4751442

PubChem CID: 8822572

Max Phase: Preclinical

Molecular Formula: C18H20N2O5S

Molecular Weight: 376.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc(OC)c1

Standard InChI:  InChI=1S/C18H20N2O5S/c1-24-15-10-13(11-16(12-15)25-2)19-26(22,23)17-7-5-14(6-8-17)20-9-3-4-18(20)21/h5-8,10-12,19H,3-4,9H2,1-2H3

Standard InChI Key:  QQMRMNCLLPJQGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4751442

   N-(3,5-Dimethoxyphenyl)-4-(2-oxopyrrolidin-1-YL)benzene-1-sulfonamide

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: 376.43

Molecular Weight (Monoisotopic): 376.1093

AlogP: 2.63

#Rotatable Bonds: 6

Polar Surface Area: 84.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.61

CX Basic pKa: ┄

CX LogP: 1.47

CX LogD: 1.30

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.84

Np Likeness Score: -1.50

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