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ID: ALA111282
Max Phase: Preclinical
Molecular Formula: C20H19N3O4S
Molecular Weight: 397.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(OC)c1C[S+]([O-])c1ncccc1C(=O)Nc1ccncc1
Standard InChI: InChI=1S/C20H19N3O4S/c1-26-17-6-3-7-18(27-2)16(17)13-28(25)20-15(5-4-10-22-20)19(24)23-14-8-11-21-12-9-14/h3-12H,13H2,1-2H3,(H,21,23,24)
Standard InChI Key: GBDLWXMHDBYOLA-UHFFFAOYSA-N
Associated Targets(Human)
ATP4A Tclin Potassium-transporting ATPase (493 Activities)
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ATP4B Potassium-transporting ATPase (475 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: 397.46 | Molecular Weight (Monoisotopic): 397.1096 | AlogP: 3.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 5.61 | CX LogP: 1.52 | CX LogD: 1.51 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -0.87 |
References
| 1. Terauchi H, Tanitame A, Tada K, Nakamura K, Seto Y, Nishikawa Y.. (1997) Nicotinamide derivatives as a new class of gastric H+/K(+)-ATPase inhibitors. 1. Synthesis and structure-activity relationships of N-substituted 2-(benzhydryl- and benzylsulfinyl)nicotinamides., 40 (3): [PMID:9022797] [10.1021/jm9605593] |
Source
Source(1):