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

ID: ALA4752304

Chembl Id: CHEMBL4752304

PubChem CID: 37597524

Max Phase: Preclinical

Molecular Formula: C18H19NO6S

Molecular Weight: 377.42

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H19NO6S/c1-23-14-10-15(24-2)12-16(11-14)25-26(21,22)17-7-5-13(6-8-17)19-9-3-4-18(19)20/h5-8,10-12H,3-4,9H2,1-2H3

Standard InChI Key:  KFGZMNFUYMEVDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4752304

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

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: 377.42

Molecular Weight (Monoisotopic): 377.0933

AlogP: 2.60

#Rotatable Bonds: 6

Polar Surface Area: 82.14

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -0.88

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