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ID: ALA97993
Max Phase: Preclinical
Molecular Formula: C17H14Cl2O3
Molecular Weight: 337.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(Cc1ccccc1)C(=O)O)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C17H14Cl2O3/c18-14-7-6-12(9-15(14)19)16(20)10-13(17(21)22)8-11-4-2-1-3-5-11/h1-7,9,13H,8,10H2,(H,21,22)
Standard InChI Key: HDNBCXYCBKIQMU-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: 337.20 | Molecular Weight (Monoisotopic): 336.0320 | AlogP: 4.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.94 | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -0.40 |
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):