| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1669287
Max Phase: Preclinical
Molecular Formula: C10H12O2
Molecular Weight: 164.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)c1ccc(O)cc1C
Standard InChI: InChI=1S/C10H12O2/c1-3-10(12)9-5-4-8(11)6-7(9)2/h4-6,11H,3H2,1-2H3
Standard InChI Key: TXYWGKPTJLYTSI-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: 164.20 | Molecular Weight (Monoisotopic): 164.0837 | AlogP: 2.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.90 | CX Basic pKa: | CX LogP: 2.44 | CX LogD: 2.32 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.68 | Np Likeness Score: 0.16 |
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):