| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA10398
Max Phase: Preclinical
Molecular Formula: C19H21N3OS2
Molecular Weight: 371.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1ccnc(CSc2nc3ccccc3n2CC2CO2)c1C
Standard InChI: InChI=1S/C19H21N3OS2/c1-3-24-18-8-9-20-16(13(18)2)12-25-19-21-15-6-4-5-7-17(15)22(19)10-14-11-23-14/h4-9,14H,3,10-12H2,1-2H3
Standard InChI Key: NTNRWIWTWRPVPG-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: 371.53 | Molecular Weight (Monoisotopic): 371.1126 | AlogP: 4.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 43.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.81 | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -1.58 |
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):