| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796267
Max Phase: Preclinical
Molecular Formula: C18H19ClO2
Molecular Weight: 302.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC(C#CC#CC(O)C1CCCCC1)c1cccc(Cl)c1
Standard InChI: InChI=1S/C18H19ClO2/c19-16-10-6-9-15(13-16)18(21)12-5-4-11-17(20)14-7-2-1-3-8-14/h6,9-10,13-14,17-18,20-21H,1-3,7-8H2
Standard InChI Key: QYJHMOFINHIZMG-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: 302.80 | Molecular Weight (Monoisotopic): 302.1074 | AlogP: 3.32 | #Rotatable Bonds: 2 |
| 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: 12.57 | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: 0.45 |
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):