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ID: ALA158074
Max Phase: Preclinical
Molecular Formula: C20H18N4O2S
Molecular Weight: 378.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccnc1-n1ccnc1[S+]([O-])Cc1ccccc1-n1cccc1
Standard InChI: InChI=1S/C20H18N4O2S/c1-26-18-9-6-10-21-19(18)24-14-11-22-20(24)27(25)15-16-7-2-3-8-17(16)23-12-4-5-13-23/h2-14H,15H2,1H3
Standard InChI Key: NPDRAPQLYPGAJI-UHFFFAOYSA-N
Associated Targets(non-human)
Atp4a Potassium-transporting ATPase (425 Activities)
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 |
|---|
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: 378.46 | Molecular Weight (Monoisotopic): 378.1150 | AlogP: 3.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.96 | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -1.00 |
References
| 1. Yamada M, Yura T, Morimoto M, Harada T, Yamada K, Honma Y, Kinoshita M, Sugiura M.. (1996) 2-[(2-Aminobenzyl)sulfinyl]-1-(2-pyridyl)-1,4,5,6-tetrahydrocyclopent[d]imidazoles as a novel class of gastric H+/K+-ATPase inhibitors., 39 (2): [PMID:8558532] [10.1021/jm950610n] |
Source
Source(1):