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

ID: ALA4786453

Chembl Id: CHEMBL4786453

PubChem CID: 162667098

Max Phase: Preclinical

Molecular Formula: C16H13Br2NO4S

Molecular Weight: 475.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCN1c1ccc(S(=O)(=O)Oc2cc(Br)cc(Br)c2)cc1

Standard InChI:  InChI=1S/C16H13Br2NO4S/c17-11-8-12(18)10-14(9-11)23-24(21,22)15-5-3-13(4-6-15)19-7-1-2-16(19)20/h3-6,8-10H,1-2,7H2

Standard InChI Key:  VPUKKOKBCYZKSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4786453

   ---

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: 475.16

Molecular Weight (Monoisotopic): 472.8932

AlogP: 4.11

#Rotatable Bonds: 4

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.12

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