3-(Trifluoromethyl)-4-fluoro-N-(2-(pyridin-3-yl)-1,3-dioxoisoindolin-4-yl)benzenesulfonamide

ID: ALA3798585

Chembl Id: CHEMBL3798585

PubChem CID: 118204586

Max Phase: Preclinical

Molecular Formula: C20H11F4N3O4S

Molecular Weight: 465.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)c2C(=O)N1c1cccnc1

Standard InChI:  InChI=1S/C20H11F4N3O4S/c21-15-7-6-12(9-14(15)20(22,23)24)32(30,31)26-16-5-1-4-13-17(16)19(29)27(18(13)28)11-3-2-8-25-10-11/h1-10,26H

Standard InChI Key:  SEAHNBOILLVGTO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3798585

   N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 465.38

Molecular Weight (Monoisotopic): 465.0406

AlogP: 3.84

#Rotatable Bonds: 4

Polar Surface Area: 96.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.04

CX Basic pKa: 4.01

CX LogP: 2.87

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.98

References

1. Kalindjian SB, Kadnur SV, Hewson CA, Venkateshappa C, Juluri S, Kristam R, Kulkarni B, Mohammed Z, Saxena R, Viswanadhan VN, Aiyar J, McVey D..  (2016)  A New Series of Orally Bioavailable Chemokine Receptor 9 (CCR9) Antagonists; Possible Agents for the Treatment of Inflammatory Bowel Disease.,  59  (7): [PMID:26987013] [10.1021/acs.jmedchem.5b01840]

Source

Source(1):

• Scientific Literature