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ID: ALA2338790
Max Phase: Preclinical
Molecular Formula: C12H11ClN2O2
Molecular Weight: 250.69
Molecule Type: Small molecule
Associated Items:
ID: ALA2338790
Max Phase: Preclinical
Molecular Formula: C12H11ClN2O2
Molecular Weight: 250.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]nc(CCc2ccc(Cl)cc2)cc1O
Standard InChI: InChI=1S/C12H11ClN2O2/c13-9-4-1-8(2-5-9)3-6-10-7-11(16)12(17)15-14-10/h1-2,4-5,7H,3,6H2,(H,14,16)(H,15,17)
Standard InChI Key: JZILLMBFJMBFQR-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 250.69 | Molecular Weight (Monoisotopic): 250.0509 | AlogP: 1.91 | #Rotatable Bonds: 3 |
Polar Surface Area: 65.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.56 | CX Basic pKa: | CX LogP: 2.34 | CX LogD: 2.11 |
Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.87 | Np Likeness Score: -0.79 |
1. Hondo T, Warizaya M, Niimi T, Namatame I, Yamaguchi T, Nakanishi K, Hamajima T, Harada K, Sakashita H, Matsumoto Y, Orita M, Takeuchi M.. (2013) 4-Hydroxypyridazin-3(2H)-one derivatives as novel D-amino acid oxidase inhibitors., 56 (9): [PMID:23566269] [10.1021/jm400095b] |
2. (2015) Dihydroxy aromatic heterocyclic compound, |
3. (2016) Pyridazinone compounds and their use as DAAO inhibitors, |
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