| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3526743
Max Phase: Preclinical
Molecular Formula: C18H18N4O6S2
Molecular Weight: 450.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CN)s2)cc1OC
Standard InChI: InChI=1S/C18H18N4O6S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)21-18-20-17(16(10-19)29-18)11-4-3-5-12(8-11)22(23)24/h3-9H,10,19H2,1-2H3,(H,20,21)
Standard InChI Key: IXIGNBSHCYBEDA-UHFFFAOYSA-N
Associated Targets(Human)
Kynurenine 3-monooxygenase 379 Activities
Associated Targets(non-human)
Kynurenine 3-monooxygenase 34 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Kynurenine 3-monooxygenase 207 Activities
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Mus musculus 284745 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: 450.50 | Molecular Weight (Monoisotopic): 450.0668 | AlogP: 3.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 146.68 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.89 | CX Basic pKa: 8.12 | CX LogP: 1.86 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -1.77 |
References
| 1. Beconi MG, Yates D, Lyons K, Matthews K, Clifton S, Mead T, Prime M, Winkler D, O'Connell C, Walter D, Toledo-Sherman L, Munoz-Sanjuan I, Dominguez C.. (2012) Metabolism and pharmacokinetics of JM6 in mice: JM6 is not a prodrug for Ro-61-8048., 40 (12): [PMID:22942319] [10.1124/dmd.112.046532] |
Source
Source(1):