| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146586
Max Phase: Preclinical
Molecular Formula: C18H13FN2O2
Molecular Weight: 308.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(-c3cc(-c4cccc(F)c4)no3)cc2c1
Standard InChI: InChI=1S/C18H13FN2O2/c1-22-14-5-6-15-12(8-14)9-17(20-15)18-10-16(21-23-18)11-3-2-4-13(19)7-11/h2-10,20H,1H3
Standard InChI Key: VZECXRQGJVNKSX-UHFFFAOYSA-N
Associated Targets(Human)
Calu-3 339 Activities
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: 308.31 | Molecular Weight (Monoisotopic): 308.0961 | AlogP: 4.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.40 | CX Basic pKa: 0.17 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.50 |
References
| 1. Md Tohid SF, Ziedan NI, Stefanelli F, Fogli S, Westwell AD.. (2012) Synthesis and evaluation of indole-containing 3,5-diarylisoxazoles as potential pro-apoptotic antitumour agents., 56 [PMID:22955095] [10.1016/j.ejmech.2012.08.009] |
Source
Source(1):