| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798342
Max Phase: Preclinical
Molecular Formula: C19H24O3
Molecular Weight: 300.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCC(O)C#CC#CC(O)c1ccc(OC)cc1C
Standard InChI: InChI=1S/C19H24O3/c1-4-5-6-9-16(20)10-7-8-11-19(21)18-13-12-17(22-3)14-15(18)2/h12-14,16,19-21H,4-6,9H2,1-3H3
Standard InChI Key: HTTYJLCFAZWIKY-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: 300.40 | Molecular Weight (Monoisotopic): 300.1725 | AlogP: 2.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.68 | CX Basic pKa: | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: 1.07 |
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):