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ID: ALA140071
Max Phase: Preclinical
Molecular Formula: C18H14F4N2O4S2
Molecular Weight: 462.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2nc(-c3cc(C(F)(F)F)ccc3F)cs2)cc1OC
Standard InChI: InChI=1S/C18H14F4N2O4S2/c1-27-15-6-4-11(8-16(15)28-2)30(25,26)24-17-23-14(9-29-17)12-7-10(18(20,21)22)3-5-13(12)19/h3-9H,1-2H3,(H,23,24)
Standard InChI Key: HEONEOMFRWFNEL-UHFFFAOYSA-N
Associated Targets(Human)
Kynurenine 3-monooxygenase 379 Activities
Associated Targets(non-human)
Kynurenine 3-monooxygenase 207 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 462.45 | Molecular Weight (Monoisotopic): 462.0331 | AlogP: 4.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.75 | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.94 |
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
Source(1):