| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1669284
Max Phase: Preclinical
Molecular Formula: C14H18O4
Molecular Weight: 250.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)c1ccc(OCC(=O)O)c(C)c1C
Standard InChI: InChI=1S/C14H18O4/c1-4-5-12(15)11-6-7-13(10(3)9(11)2)18-8-14(16)17/h6-7H,4-5,8H2,1-3H3,(H,16,17)
Standard InChI Key: WPOZENQWTYDJML-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: 250.29 | Molecular Weight (Monoisotopic): 250.1205 | AlogP: 2.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.52 | CX Basic pKa: | CX LogP: 3.02 | CX LogD: -0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -0.28 |
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):