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ID: ALA4059827
Max Phase: Preclinical
Molecular Formula: C14H9F3N2O2S
Molecular Weight: 326.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1SCCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c21
Standard InChI: InChI=1S/C14H9F3N2O2S/c15-14(16,17)8-3-1-7(2-4-8)11-18-9-5-6-22-13(21)10(9)12(20)19-11/h1-4H,5-6H2,(H,18,19,20)
Standard InChI Key: YAAIOGGCMLWOPM-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 326.30 | Molecular Weight (Monoisotopic): 326.0337 | AlogP: 2.89 | #Rotatable Bonds: 1 |
| Polar Surface Area: 62.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.94 | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -1.13 |
References
| 1. Nathubhai A, Haikarainen T, Koivunen J, Murthy S, Koumanov F, Lloyd MD, Holman GD, Pihlajaniemi T, Tosh D, Lehtiö L, Threadgill MD.. (2017) Highly Potent and Isoform Selective Dual Site Binding Tankyrase/Wnt Signaling Inhibitors That Increase Cellular Glucose Uptake and Have Antiproliferative Activity., 60 (2): [PMID:27983846] [10.1021/acs.jmedchem.6b01574] |
