| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783160
Max Phase: Preclinical
Molecular Formula: C16H13NO2
Molecular Weight: 251.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2oncc2-c2ccccc2)cc1
Standard InChI: InChI=1S/C16H13NO2/c1-18-14-9-7-13(8-10-14)16-15(11-17-19-16)12-5-3-2-4-6-12/h2-11H,1H3
Standard InChI Key: QAFMBJWHTGFQNV-UHFFFAOYSA-N
Associated Targets(Human)
Tubulin 5180 Activities
Associated Targets(non-human)
Paracentrotus lividus 1138 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: 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: 251.28 | Molecular Weight (Monoisotopic): 251.0946 | AlogP: 4.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: -0.59 |
References
| 1. Stroylov VS,Svitanko IV,Maksimenko AS,Kislyi VP,Semenova MN,Semenov VV. (2020) Computational modeling and target synthesis of monomethoxy-substituted o-diphenylisoxazoles with unexpectedly high antimitotic microtubule destabilizing activity., 30 (23): [PMID:33038545] [10.1016/j.bmcl.2020.127608] |
Source
Source(1):