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ID: ALA9842
Max Phase: Preclinical
Molecular Formula: C23H30N4OS2
Molecular Weight: 442.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2CCN2CCCCC2)c1C
Standard InChI: InChI=1S/C23H30N4OS2/c1-3-29-22-11-12-24-20(18(22)2)17-30(28)23-25-19-9-5-6-10-21(19)27(23)16-15-26-13-7-4-8-14-26/h5-6,9-12H,3-4,7-8,13-17H2,1-2H3
Standard InChI Key: NTKKYYXVVRAMIR-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: 442.65 | Molecular Weight (Monoisotopic): 442.1861 | AlogP: 4.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 7.75 | CX LogP: 4.21 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -1.24 |
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):