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TIMOPRAZOLE
ID: ALA9861
Max Phase: Phase
Molecular Formula: C13H11N3OS
Molecular Weight: 257.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [O-][S+](Cc1ccccn1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C13H11N3OS/c17-18(9-10-5-3-4-8-14-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,9H2,(H,15,16)
Standard InChI Key: HBDKFZNDMVLSHM-UHFFFAOYSA-N
Associated Targets(Human)
ATP4A Tclin Potassium-transporting ATPase (493 Activities)
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Canis familiaris (36305 Activities)
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Oryctolagus cuniculus (11301 Activities)
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ATP4B Potassium-transporting ATPase (475 Activities)
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Atp4a Potassium-transporting ATPase (425 Activities)
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Rattus norvegicus (775804 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: Yes | 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: 257.32 | Molecular Weight (Monoisotopic): 257.0623 | AlogP: 2.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.35 | CX Basic pKa: 2.38 | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -1.11 |
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] |
| 2. Adelstein GW, Yen CH, Haack RA, Yu S, Gullikson G, Price DV, Anglin C, Decktor DL, Tsai H, Keith RH.. (1988) Substituted 2-[(2-benzimidazolylsulfinyl)methyl]anilines as potential inhibitors of H+/K+ ATPase., 31 (6): [PMID:2836591] [10.1021/jm00401a024] |
| 3. Roy K, Pratim Roy P.. (2009) Comparative chemometric modeling of cytochrome 3A4 inhibitory activity of structurally diverse compounds using stepwise MLR, FA-MLR, PLS, GFA, G/PLS and ANN techniques., 44 (7): [PMID:19128860] [10.1016/j.ejmech.2008.12.004] |
| 4. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 5. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(3):