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ID: ALA4092948
Max Phase: Preclinical
Molecular Formula: C18H13N3O
Molecular Weight: 287.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1cc2ccccc2[nH]1)C(=O)Nc1ccccc1
Standard InChI: InChI=1S/C18H13N3O/c19-12-14(18(22)21-15-7-2-1-3-8-15)11-16-10-13-6-4-5-9-17(13)20-16/h1-11,20H,(H,21,22)/b14-11+
Standard InChI Key: QDRWQJFXOXXXEX-SDNWHVSQSA-N
Associated Targets(Human)
Potassium channel subfamily K member 2 490 Activities
Potassium channel subfamily K member 10 76 Activities
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Potassium channel subfamily K member 4 18 Activities
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Potassium channel subfamily K member 9 192 Activities
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Associated Targets(non-human)
Mus musculus 284745 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
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Properties
| Molecular Weight: 287.32 | Molecular Weight (Monoisotopic): 287.1059 | AlogP: 3.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.68 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -1.03 |
References
| 1. Vivier D, Soussia IB, Rodrigues N, Lolignier S, Devilliers M, Chatelain FC, Prival L, Chapuy E, Bourdier G, Bennis K, Lesage F, Eschalier A, Busserolles J, Ducki S.. (2017) Development of the First Two-Pore Domain Potassium Channel TWIK-Related K+ Channel 1-Selective Agonist Possessing in Vivo Antinociceptive Activity., 60 (3): [PMID:28051863] [10.1021/acs.jmedchem.6b01285] |
Source
Source(1):