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

ID: ALA4753112

Chembl Id: CHEMBL4753112

PubChem CID: 162654027

Max Phase: Preclinical

Molecular Formula: C16H14Br2N2O3S

Molecular Weight: 474.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCN1c1ccc(S(=O)(=O)Nc2cc(Br)cc(Br)c2)cc1

Standard InChI:  InChI=1S/C16H14Br2N2O3S/c17-11-8-12(18)10-13(9-11)19-24(22,23)15-5-3-14(4-6-15)20-7-1-2-16(20)21/h3-6,8-10,19H,1-2,7H2

Standard InChI Key:  LXFDOGVZNPPJJL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4753112

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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: 474.17

Molecular Weight (Monoisotopic): 471.9092

AlogP: 4.14

#Rotatable Bonds: 4

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.74

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.65

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