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ID: ALA221810
Max Phase: Preclinical
Molecular Formula: C15H9ClF3N3O2
Molecular Weight: 355.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nn1-c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C15H9ClF3N3O2/c16-10-5-6-12(23)11(7-10)22-14(24)20-13(21-22)8-1-3-9(4-2-8)15(17,18)19/h1-7,23H,(H,20,21,24)
Standard InChI Key: XNRWPJIJOVVQRQ-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel subunit Kv4.3 100 Activities
Calcium-activated potassium channel subunit alpha-1 435 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 355.70 | Molecular Weight (Monoisotopic): 355.0335 | AlogP: 3.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.72 | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.07 |
References
| 1. Hewawasam P, Erway M, Thalody G, Weiner H, Boissard CG, Gribkoff VK, Meanwell NA, Lodge N, Starrett JE.. (2002) The synthesis and structure-activity relationships of 1,3-diaryl 1,2,4-(4H)-triazol-5-ones: a new class of calcium-dependent, large conductance, potassium (maxi-K) channel opener targeted for urge urinary incontinence., 12 (7): [PMID:11909730] [10.1016/s0960-894x(02)00099-9] |
| 2. Romine JL, Martin SW, Meanwell NA, Gribkoff VK, Boissard CG, Dworetzky SI, Natale J, Moon S, Ortiz A, Yeleswaram S, Pajor L, Gao Q, Starrett JE.. (2007) 3-[(5-Chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl ]-1,3,4-oxadiazol-2(3H)-one, BMS-191011: opener of large-conductance Ca(2+)-activated potassium (maxi-K) channels, identification, solubility, and SAR., 50 (3): [PMID:17266205] [10.1021/jm061006n] |
Source
Source(1):