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

ID: ALA4764385

Chembl Id: CHEMBL4764385

PubChem CID: 162661477

Max Phase: Preclinical

Molecular Formula: C19H21NO7S

Molecular Weight: 407.44

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H21NO7S/c1-24-16-11-14(12-17(25-2)19(16)26-3)27-28(22,23)15-8-6-13(7-9-15)20-10-4-5-18(20)21/h6-9,11-12H,4-5,10H2,1-3H3

Standard InChI Key:  SNICNHIQNYQZDW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4764385

   ---

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: 407.44

Molecular Weight (Monoisotopic): 407.1039

AlogP: 2.61

#Rotatable Bonds: 7

Polar Surface Area: 91.37

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -0.72

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