| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799582
Max Phase: Preclinical
Molecular Formula: C16H17ClO2
Molecular Weight: 276.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CC(O)C#CC#CC(O)c1cccc(Cl)c1
Standard InChI: InChI=1S/C16H17ClO2/c1-12(2)10-15(18)8-3-4-9-16(19)13-6-5-7-14(17)11-13/h5-7,11-12,15-16,18-19H,10H2,1-2H3
Standard InChI Key: PMXVCJWIDSGHEU-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: 276.76 | Molecular Weight (Monoisotopic): 276.0917 | AlogP: 2.79 | #Rotatable Bonds: 3 |
| 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: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: 0.56 |
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):