| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA117953
Max Phase: Preclinical
Molecular Formula: C17H16N2O
Molecular Weight: 264.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c(Nc3ccccc3C)ccnc12
Standard InChI: InChI=1S/C17H16N2O/c1-12-6-3-4-8-14(12)19-15-10-11-18-17-13(15)7-5-9-16(17)20-2/h3-11H,1-2H3,(H,18,19)
Standard InChI Key: SWIYBRDDDUUPGB-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 |
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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: 264.33 | Molecular Weight (Monoisotopic): 264.1263 | AlogP: 4.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.60 | CX LogP: 3.93 | CX LogD: 3.92 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | 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):