Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA136826
Max Phase: Preclinical
Molecular Formula: C15H9Cl2N3O4S2
Molecular Weight: 430.29
Molecule Type: Small molecule
Associated Items:
ID: ALA136826
Max Phase: Preclinical
Molecular Formula: C15H9Cl2N3O4S2
Molecular Weight: 430.29
Molecule Type: Small molecule
Associated Items:
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
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: 430.29 | Molecular Weight (Monoisotopic): 428.9412 | AlogP: 4.83 | #Rotatable Bonds: 5 |
Polar Surface Area: 102.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 6.71 | CX Basic pKa: | CX LogP: 4.99 | CX LogD: 4.41 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: -2.52 |
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):