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

ID: ALA3797343

Chembl Id: CHEMBL3797343

PubChem CID: 118204583

Max Phase: Preclinical

Molecular Formula: C20H12F3N3O4S

Molecular Weight: 447.39

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1c2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2C(=O)N1c1cccnc1

Standard InChI:  InChI=1S/C20H12F3N3O4S/c21-20(22,23)12-4-1-6-14(10-12)31(29,30)25-16-8-2-7-15-17(16)19(28)26(18(15)27)13-5-3-9-24-11-13/h1-11,25H

Standard InChI Key:  CYTCBYNLWKLCAZ-UHFFFAOYSA-N

Associated Targets(Human)

CCR9 Tchem C-C chemokine receptor type 9 (785 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 447.39Molecular Weight (Monoisotopic): 447.0501AlogP: 3.70#Rotatable Bonds: 4
Polar Surface Area: 96.44Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 6.94CX Basic pKa: 4.01CX LogP: 2.72CX LogD: 2.26
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.62Np Likeness Score: -1.88

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