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ID: ALA93373
Max Phase: Preclinical
Molecular Formula: C20H20N2O
Molecular Weight: 304.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)c1cnc2ccccc2c1Nc1ccccc1C
Standard InChI: InChI=1S/C20H20N2O/c1-3-8-19(23)16-13-21-18-12-7-5-10-15(18)20(16)22-17-11-6-4-9-14(17)2/h4-7,9-13H,3,8H2,1-2H3,(H,21,22)
Standard InChI Key: DKHVLYKTQIYSAD-UHFFFAOYSA-N
Associated Targets(non-human)
ATP4B Potassium-transporting ATPase (475 Activities)
Atp4a Potassium-transporting ATPase (425 Activities)
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Atp4b Potassium-transporting ATPase beta chain (8 Activities)
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Canis familiaris (36305 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: 304.39 | Molecular Weight (Monoisotopic): 304.1576 | AlogP: 5.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.23 | CX LogP: 6.09 | CX LogD: 6.06 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -1.06 |
References
| 1. Leach CA, Brown TH, Ife RJ, Keeling DJ, Parsons ME, Theobald CJ, Wiggall KJ.. (1995) Reversible inhibitors of the gastric (H+/K+)-ATPase. 4. Identification of an inhibitor with an intermediate duration of action., 38 (14): [PMID:7629813] [10.1021/jm00014a026] |
| 2. Ife RJ, Brown TH, Keeling DJ, Leach CA, Meeson ML, Parsons ME, Reavill DR, Theobald CJ, Wiggall KJ.. (1992) Reversible inhibitors of the gastric (H+/K+)-ATPase. 3. 3-substituted-4-(phenylamino)quinolines., 35 (18): [PMID:1326634] [10.1021/jm00096a018] |
Source
Source(1):