| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4561063
Max Phase: Preclinical
Molecular Formula: C16H13F2N3OS
Molecular Weight: 333.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-n2cc(COCc3ccccc3S)nn2)c(F)c1
Standard InChI: InChI=1S/C16H13F2N3OS/c17-12-5-6-15(14(18)7-12)21-8-13(19-20-21)10-22-9-11-3-1-2-4-16(11)23/h1-8,23H,9-10H2
Standard InChI Key: QFTZBXFQRSUCNV-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 |
|---|
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: 333.36 | Molecular Weight (Monoisotopic): 333.0747 | AlogP: 3.55 | #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: 5.76 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -2.04 |
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):