| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798808
Max Phase: Preclinical
Molecular Formula: C21H27FO2
Molecular Weight: 330.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC(O)C#CC#CC(O)c1ccc(F)cc1
Standard InChI: InChI=1S/C21H27FO2/c1-2-3-4-5-6-7-8-11-20(23)12-9-10-13-21(24)18-14-16-19(22)17-15-18/h14-17,20-21,23-24H,2-8,11H2,1H3
Standard InChI Key: IISDXUHWKOVMMD-UHFFFAOYSA-N
Associated Targets(non-human)
NAD(P)H dehydrogenase [quinone] 1 1058 Activities
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: 330.44 | Molecular Weight (Monoisotopic): 330.1995 | AlogP: 4.37 | #Rotatable Bonds: 9 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: | CX LogP: 5.72 | CX LogD: 5.72 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: 0.89 |
References
| 1. Lee CY,Shin D. (2016) Systemic structure-activity relationship study of phenyl polyyne diols as potential chemopreventive agents., 26 (20.0): [PMID:27666633] [10.1016/j.bmcl.2016.09.018] |
Source
Source(1):