| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA154784
Max Phase: Preclinical
Molecular Formula: C19H22N4OS
Molecular Weight: 354.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(-n2ccnc2[S+]([O-])Cc2ccccc2N(C)C)c1
Standard InChI: InChI=1S/C19H22N4OS/c1-14-11-15(2)21-18(12-14)23-10-9-20-19(23)25(24)13-16-7-5-6-8-17(16)22(3)4/h5-12H,13H2,1-4H3
Standard InChI Key: AXZBMMTZBCBKLD-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 |
|---|
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: 354.48 | Molecular Weight (Monoisotopic): 354.1514 | AlogP: 3.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.92 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -1.15 |
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):