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ID: ALA9862
Max Phase: Preclinical
Molecular Formula: C17H19N3O2S
Molecular Weight: 329.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(C)n1c([S+]([O-])Cc2ccccn2)nc2ccccc21
Standard InChI: InChI=1S/C17H19N3O2S/c1-3-22-13(2)20-16-10-5-4-9-15(16)19-17(20)23(21)12-14-8-6-7-11-18-14/h4-11,13H,3,12H2,1-2H3
Standard InChI Key: MRFCICSWTRVKGF-UHFFFAOYSA-N
Associated Targets(non-human)
Oryctolagus cuniculus (11301 Activities)
ATP4B Potassium-transporting ATPase (475 Activities)
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Atp4a Potassium-transporting ATPase (425 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: 329.43 | Molecular Weight (Monoisotopic): 329.1198 | AlogP: 3.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.00 | 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: 2.37 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -1.02 |
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):