3-iodophenyl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate

ID: ALA4741455

Chembl Id: CHEMBL4741455

PubChem CID: 37595899

Max Phase: Preclinical

Molecular Formula: C16H14INO4S

Molecular Weight: 443.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCN1c1ccc(S(=O)(=O)Oc2cccc(I)c2)cc1

Standard InChI:  InChI=1S/C16H14INO4S/c17-12-3-1-4-14(11-12)22-23(20,21)15-8-6-13(7-9-15)18-10-2-5-16(18)19/h1,3-4,6-9,11H,2,5,10H2

Standard InChI Key:  JCXBGTNGVCVGPU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4741455

   (3-Iodophenyl) 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: 443.26

Molecular Weight (Monoisotopic): 442.9688

AlogP: 3.19

#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: 3.45

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -1.56

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