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ID: ALA4295150
Max Phase: Preclinical
Molecular Formula: C14H11F3N4O2S
Molecular Weight: 356.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(Nc2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1
Standard InChI: InChI=1S/C14H11F3N4O2S/c1-2-23-9-5-3-8(4-6-9)18-12-20-21-11(22)7-10(14(15,16)17)19-13(21)24-12/h3-7H,2H2,1H3,(H,18,20)
Standard InChI Key: KLZTXKRHTGXSOD-UHFFFAOYSA-N
Associated Targets(Human)
Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
Intestinal alkaline phosphatase 724 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: 356.33 | Molecular Weight (Monoisotopic): 356.0555 | AlogP: 3.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.52 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -2.24 |
References
| 1. Jafari B, Ospanov M, Ejaz SA, Yelibayeva N, Khan SU, Amjad ST, Safarov S, Abilov ZA, Turmukhanova MZ, Kalugin SN, Ehlers P, Lecka J, Sévigny J, Iqbal J, Langer P.. (2018) 2-Substituted 7-trifluoromethyl-thiadiazolopyrimidones as alkaline phosphatase inhibitors. Synthesis, structure activity relationship and molecular docking study., 144 [PMID:29268128] [10.1016/j.ejmech.2017.11.068] |
Source
Source(1):