| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146591
Max Phase: Preclinical
Molecular Formula: C19H14N2O3
Molecular Weight: 318.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(-c2cc(-c3ccc4[nH]ccc4c3)on2)cc1
Standard InChI: InChI=1S/C19H14N2O3/c1-23-19(22)13-4-2-12(3-5-13)17-11-18(24-21-17)15-6-7-16-14(10-15)8-9-20-16/h2-11,20H,1H3
Standard InChI Key: DVRONTJOXSIWJQ-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: 318.33 | Molecular Weight (Monoisotopic): 318.1004 | AlogP: 4.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.17 | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -0.96 |
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):