| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146590
Max Phase: Preclinical
Molecular Formula: C17H11N3O3
Molecular Weight: 305.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(-c2cc(-c3ccc4[nH]ccc4c3)on2)cc1
Standard InChI: InChI=1S/C17H11N3O3/c21-20(22)14-4-1-11(2-5-14)16-10-17(23-19-16)13-3-6-15-12(9-13)7-8-18-15/h1-10,18H
Standard InChI Key: BKQPOWVQRQJLFQ-UHFFFAOYSA-N
Associated Targets(Human)
Calu-3 339 Activities
COLO 320 353 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 305.29 | Molecular Weight (Monoisotopic): 305.0800 | AlogP: 4.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.08 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: -1.41 |
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):