4-(2-0xopyrrolidin-1-yl)-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide

ID: ALA4778589

Chembl Id: CHEMBL4778589

PubChem CID: 8822407

Max Phase: Preclinical

Molecular Formula: C19H22N2O6S

Molecular Weight: 406.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H22N2O6S/c1-25-16-11-13(12-17(26-2)19(16)27-3)20-28(23,24)15-8-6-14(7-9-15)21-10-4-5-18(21)22/h6-9,11-12,20H,4-5,10H2,1-3H3

Standard InChI Key:  XXNHHISUAPVPHM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778589

   4-(2-oxopyrrolidin-1-yl)-N-(3,4,5-trimethoxyphenyl)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: 406.46

Molecular Weight (Monoisotopic): 406.1199

AlogP: 2.64

#Rotatable Bonds: 7

Polar Surface Area: 94.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.81

CX Basic pKa: ┄

CX LogP: 1.32

CX LogD: 1.19

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -1.26

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