| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4589173
Max Phase: Preclinical
Molecular Formula: C17H14F3N3OS
Molecular Weight: 365.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc(-n2cc(COCc3ccccc3S)nn2)cc1
Standard InChI: InChI=1S/C17H14F3N3OS/c18-17(19,20)13-5-7-15(8-6-13)23-9-14(21-22-23)11-24-10-12-3-1-2-4-16(12)25/h1-9,25H,10-11H2
Standard InChI Key: WEBLMWITIGIBPU-UHFFFAOYSA-N
Associated Targets(Human)
Caov-3 cell line 328 Activities
Caov-4 22 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: Unknown | 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: 365.38 | Molecular Weight (Monoisotopic): 365.0810 | AlogP: 4.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 39.94 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.86 | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 3.14 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -1.88 |
References
| 1. Jia Y, Si L, Lin R, Jin H, Jian W, Yu Q, Yang S.. (2019) Thiophenol-formaldehyde triazole causes apoptosis induction in ovary cancer cells and prevents tumor growth formation in mice model., 172 [PMID:30947122] [10.1016/j.ejmech.2019.03.033] |
Source
Source(1):