| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA10264
Max Phase: Preclinical
Molecular Formula: C20H25N3O3S2
Molecular Weight: 419.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2COCCOC)c1C
Standard InChI: InChI=1S/C20H25N3O3S2/c1-4-27-19-9-10-21-17(15(19)2)13-28(24)20-22-16-7-5-6-8-18(16)23(20)14-26-12-11-25-3/h5-10H,4,11-14H2,1-3H3
Standard InChI Key: LLHQVBGILNZHPS-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 |
|---|
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: 419.57 | Molecular Weight (Monoisotopic): 419.1337 | AlogP: 3.78 | #Rotatable Bonds: 10 |
| Polar Surface Area: 72.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: 2.86 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.28 | Np Likeness Score: -1.09 |
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):