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4-hydroxy-6-(3-(trifluoromethyl)phenethyl)pyridazin-3(2H)-one
ID: ALA2338798
PubChem CID: 71270093
Max Phase: Preclinical
Molecular Formula: C13H11F3N2O2
Molecular Weight: 284.24
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: O=c1[nH]nc(CCc2cccc(C(F)(F)F)c2)cc1O
Standard InChI: InChI=1S/C13H11F3N2O2/c14-13(15,16)9-3-1-2-8(6-9)4-5-10-7-11(19)12(20)18-17-10/h1-3,6-7H,4-5H2,(H,17,19)(H,18,20)
Standard InChI Key: ZYHBNBNPWBZULJ-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3071 8.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 8.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2924 9.4508 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 7.6505 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 8.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 2 1 0
7 8 2 0
4 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
15 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
M END
Associated Targets(Human)
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 284.24 | Molecular Weight (Monoisotopic): 284.0773 | AlogP: 2.28 | #Rotatable Bonds: 3 |
Polar Surface Area: 65.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 7.22 | CX Basic pKa: ┄ | CX LogP: 2.61 | CX LogD: 2.21 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -1.03 |
References
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, |