ID: ALA136265

Max Phase: Preclinical

Molecular Formula: C16H12Cl2N2O2S2

Molecular Weight: 399.32

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1

Standard InChI:  InChI=1S/C16H12Cl2N2O2S2/c1-10-2-5-12(6-3-10)24(21,22)20-16-19-15(9-23-16)11-4-7-13(17)14(18)8-11/h2-9H,1H3,(H,19,20)

Standard InChI Key:  BIFVAKUCWOQMRB-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: 399.32Molecular Weight (Monoisotopic): 397.9717AlogP: 5.23#Rotatable Bonds: 4
Polar Surface Area: 59.06Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 6.78CX Basic pKa: CX LogP: 5.56CX LogD: 5.01
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.65Np Likeness Score: -2.20

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