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ID: ALA268465
Max Phase: Preclinical
Molecular Formula: C20H25N3O2S2
Molecular Weight: 403.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(C)n1c([S+]([O-])Cc2nccc(SCC)c2C)nc2ccccc21
Standard InChI: InChI=1S/C20H25N3O2S2/c1-5-25-15(4)23-18-10-8-7-9-16(18)22-20(23)27(24)13-17-14(3)19(26-6-2)11-12-21-17/h7-12,15H,5-6,13H2,1-4H3
Standard InChI Key: VYXDDSWGPLBVOZ-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: 403.57 | Molecular Weight (Monoisotopic): 403.1388 | AlogP: 4.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 63.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.68 | CX Basic pKa: 2.86 | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -0.92 |
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):