| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA154737
Max Phase: Preclinical
Molecular Formula: C18H17N5OS
Molecular Weight: 351.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccccc1C[S+]([O-])c1nccn1-c1ccc(C#N)cn1
Standard InChI: InChI=1S/C18H17N5OS/c1-22(2)16-6-4-3-5-15(16)13-25(24)18-20-9-10-23(18)17-8-7-14(11-19)12-21-17/h3-10,12H,13H2,1-2H3
Standard InChI Key: AZGZAJMBDVNLER-UHFFFAOYSA-N
Associated Targets(non-human)
ATP4B Potassium-transporting ATPase (475 Activities)
Atp4a Potassium-transporting ATPase (425 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 351.44 | Molecular Weight (Monoisotopic): 351.1154 | AlogP: 2.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.80 | 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: 3.59 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -1.68 |
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):