ID: ALA136826

Max Phase: Preclinical

Molecular Formula: C15H9Cl2N3O4S2

Molecular Weight: 430.29

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)n2)c1

Standard InChI:  InChI=1S/C15H9Cl2N3O4S2/c16-12-5-4-11(7-13(12)17)26(23,24)19-15-18-14(8-25-15)9-2-1-3-10(6-9)20(21)22/h1-8H,(H,18,19)

Standard InChI Key:  SIXKRNBZGWCFKP-UHFFFAOYSA-N

Associated Targets(non-human)

Kynurenine 3-monooxygenase 207 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

Properties

Molecular Weight: 430.29Molecular Weight (Monoisotopic): 428.9412AlogP: 4.83#Rotatable Bonds: 5
Polar Surface Area: 102.20Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.71CX Basic pKa: CX LogP: 4.99CX LogD: 4.41
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.46Np Likeness Score: -2.52

References

1. Röver S, Cesura AM, Huguenin P, Kettler R, Szente A..  (1997)  Synthesis and biochemical evaluation of N-(4-phenylthiazol-2-yl)benzenesulfonamides as high-affinity inhibitors of kynurenine 3-hydroxylase.,  40  (26): [PMID:9435907] [10.1021/jm970467t]

Source