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ID: ALA2111758
Max Phase: Preclinical
Molecular Formula: C20H20N2O3
Molecular Weight: 336.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1C
Standard InChI: InChI=1S/C20H20N2O3/c1-13-7-4-5-9-16(13)22-19-14-8-6-10-18(25-3)20(14)21-11-15(19)17(23)12-24-2/h4-11H,12H2,1-3H3,(H,21,22)
Standard InChI Key: NBOGXVFIJYROQS-UHFFFAOYSA-N
Associated Targets(non-human)
ATP4B Potassium-transporting ATPase (475 Activities)
Atp4b Potassium-transporting ATPase beta chain (8 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 |
|---|
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: 336.39 | Molecular Weight (Monoisotopic): 336.1474 | AlogP: 4.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.44 | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -1.15 |
References
| 1. 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):