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ID: ALA3407926
Max Phase: Preclinical
Molecular Formula: C14H11ClN2O4
Molecular Weight: 306.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccc(OC3COC3)c(Cl)c2)ncn1
Standard InChI: InChI=1S/C14H11ClN2O4/c15-10-3-8(1-2-13(10)21-9-5-20-6-9)11-4-12(14(18)19)17-7-16-11/h1-4,7,9H,5-6H2,(H,18,19)
Standard InChI Key: NGKACHWJHFFNLF-UHFFFAOYSA-N
Associated Targets(Human)
Kynurenine 3-monooxygenase 379 Activities
Liver microsome 8277 Activities
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Associated Targets(non-human)
MDCK 10148 Activities
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Liver microsome 4459 Activities
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Liver 8163 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: 306.71 | Molecular Weight (Monoisotopic): 306.0407 | AlogP: 2.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.54 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.76 | CX Basic pKa: 5.29 | CX LogP: 0.75 | CX LogD: -0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -0.67 |
References
| 1. Toledo-Sherman LM, Prime ME, Mrzljak L, Beconi MG, Beresford A, Brookfield FA, Brown CJ, Cardaun I, Courtney SM, Dijkman U, Hamelin-Flegg E, Johnson PD, Kempf V, Lyons K, Matthews K, Mitchell WL, O'Connell C, Pena P, Powell K, Rassoulpour A, Reed L, Reindl W, Selvaratnam S, Friley WW, Weddell DA, Went NE, Wheelan P, Winkler C, Winkler D, Wityak J, Yarnold CJ, Yates D, Munoz-Sanjuan I, Dominguez C.. (2015) Development of a series of aryl pyrimidine kynurenine monooxygenase inhibitors as potential therapeutic agents for the treatment of Huntington's disease., 58 (3): [PMID:25590515] [10.1021/jm501350y] |
Source
Source(1):