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ID: ALA9829
Max Phase: Preclinical
Molecular Formula: C23H23N3OS3
Molecular Weight: 453.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2CSc2ccccc2)c1C
Standard InChI: InChI=1S/C23H23N3OS3/c1-3-28-22-13-14-24-20(17(22)2)15-30(27)23-25-19-11-7-8-12-21(19)26(23)16-29-18-9-5-4-6-10-18/h4-14H,3,15-16H2,1-2H3
Standard InChI Key: UNPUZXGPMVPVOV-UHFFFAOYSA-N
Associated Targets(non-human)
Oryctolagus cuniculus (11301 Activities)
ATP4B Potassium-transporting ATPase (475 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 453.66 | Molecular Weight (Monoisotopic): 453.1003 | AlogP: 5.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.08 | CX Basic pKa: 2.86 | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.25 | Np Likeness Score: -1.03 |
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):