| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1667879
Max Phase: Preclinical
Molecular Formula: C16H22O4
Molecular Weight: 278.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)c1ccc(OCC(=O)OCC)c(C)c1C
Standard InChI: InChI=1S/C16H22O4/c1-5-7-14(17)13-8-9-15(12(4)11(13)3)20-10-16(18)19-6-2/h8-9H,5-7,10H2,1-4H3
Standard InChI Key: SVNGODQTMWKLRI-UHFFFAOYSA-N
Associated Targets(Human)
LNCaP C4-2B 271 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 278.35 | Molecular Weight (Monoisotopic): 278.1518 | AlogP: 3.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: -0.50 |
References
| 1. Bryant ZE, Janser RF, Jabarkhail M, Candelaria-Lyons MS, Romero BB, Van slambrouck S, Steelant WF, Janser I.. (2011) Inhibitory effects of ethacrynic acid analogues lacking the α,β-unsaturated carbonyl unit and para-acylated phenols on human cancer cells., 21 (3): [PMID:21227691] [10.1016/j.bmcl.2010.12.074] |
Source
Source(1):