| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146589
Max Phase: Preclinical
Molecular Formula: C19H12ClF3N2O
Molecular Weight: 376.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2cc(-c3ccc(C(F)(F)F)cc3)on2)c(Cl)c2ccccc21
Standard InChI: InChI=1S/C19H12ClF3N2O/c1-25-15-5-3-2-4-13(15)17(20)18(25)14-10-16(26-24-14)11-6-8-12(9-7-11)19(21,22)23/h2-10H,1H3
Standard InChI Key: DKDXIAQDSSSLSM-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: 376.76 | Molecular Weight (Monoisotopic): 376.0590 | AlogP: 6.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.96 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -1.21 |
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):