| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4580886
Max Phase: Preclinical
Molecular Formula: C25H18FN3O5
Molecular Weight: 459.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccccc5F)nn4)cc3)oc2c1
Standard InChI: InChI=1S/C25H18FN3O5/c1-32-18-10-21(30)25-22(31)12-23(34-24(25)11-18)15-6-8-17(9-7-15)33-14-16-13-29(28-27-16)20-5-3-2-4-19(20)26/h2-13,30H,14H2,1H3
Standard InChI Key: ICLHAQGLHMMBSC-UHFFFAOYSA-N
Associated Targets(Human)
OVCAR-3 48710 Activities
Caov-3 cell line 328 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SK-OV-3 52876 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 |
|---|
Properties
| Molecular Weight: 459.43 | Molecular Weight (Monoisotopic): 459.1230 | AlogP: 4.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.37 | CX Basic pKa: | CX LogP: 4.65 | CX LogD: 4.34 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -0.56 |
References
| 1. Xu Z, Zhao SJ, Liu Y.. (2019) 1,2,3-Triazole-containing hybrids as potential anticancer agents: Current developments, action mechanisms and structure-activity relationships., 183 [PMID:31546197] [10.1016/j.ejmech.2019.111700] |
Source
Source(1):