| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA275274
Max Phase: Preclinical
Molecular Formula: C18H19N3O3S
Molecular Weight: 357.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)OCn1c([S+]([O-])Cc2ccccn2)nc2ccccc21
Standard InChI: InChI=1S/C18H19N3O3S/c1-13(2)17(22)24-12-21-16-9-4-3-8-15(16)20-18(21)25(23)11-14-7-5-6-10-19-14/h3-10,13H,11-12H2,1-2H3
Standard InChI Key: FMCBCCHPAFLSNR-UHFFFAOYSA-N
Associated Targets(non-human)
Oryctolagus cuniculus (11301 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 |
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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: 357.44 | Molecular Weight (Monoisotopic): 357.1147 | AlogP: 2.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.07 | 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: 2.37 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: -0.80 |
References
| 1. Sih JC, Im WB, Robert A, Graber DR, Blakeman DP.. (1991) Studies on (H(+)-K+)-ATPase inhibitors of gastric acid secretion. Prodrugs of 2-[(2-pyridinylmethyl)sulfinyl]benzimidazole proton-pump inhibitors., 34 (3): [PMID:1848293] [10.1021/jm00107a026] |
Source
Source(1):