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ID: ALA554000
Max Phase: Preclinical
Molecular Formula: C10H10Cl3NO3
Molecular Weight: 262.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
Standard InChI: InChI=1S/C10H9Cl2NO3.ClH/c11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16;/h1-3,8H,4,13H2,(H,15,16);1H
Standard InChI Key: VPNCIJDALMJFMU-UHFFFAOYSA-N
Associated Targets(Human)
Kynurenine 3-monooxygenase 379 Activities
Associated Targets(non-human)
Kynurenine 3-monooxygenase 207 Activities
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Kynureninase 17 Activities
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Kynurenine/alpha-aminoadipate aminotransferase 41 Activities
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Monoamine oxidase 94 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: 262.09 | Molecular Weight (Monoisotopic): 260.9959 | AlogP: 1.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.39 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.26 | CX Basic pKa: 8.96 | CX LogP: -0.52 | CX LogD: -0.53 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: -0.27 |
References
| 1. Giordani A, Pevarello P, Cini M, Bormetti R, Greco F, Toma S, Speciale C, Varasi M.. (1998) 4-Phenyl-4-oxo-butanoic acid derivatives inhibitors of kynurenine 3-hydroxylase., 8 (20): [PMID:9873646] [10.1016/s0960-894x(98)00517-4] |
Source
Source(1):