Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA136265
Max Phase: Preclinical
Molecular Formula: C16H12Cl2N2O2S2
Molecular Weight: 399.32
Molecule Type: Small molecule
Associated Items:
ID: ALA136265
Max Phase: Preclinical
Molecular Formula: C16H12Cl2N2O2S2
Molecular Weight: 399.32
Molecule Type: Small molecule
Associated Items:
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
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 399.32 | Molecular Weight (Monoisotopic): 397.9717 | AlogP: 5.23 | #Rotatable Bonds: 4 |
Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 6.78 | CX Basic pKa: | CX LogP: 5.56 | CX LogD: 5.01 |
Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -2.20 |
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(1):