| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4214026
Max Phase: Preclinical
Molecular Formula: C20H24O2
Molecular Weight: 296.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C/C=C/CCCCc2ccccc2O)cc1
Standard InChI: InChI=1S/C20H24O2/c1-22-19-15-13-17(14-16-19)9-5-3-2-4-6-10-18-11-7-8-12-20(18)21/h3,5,7-8,11-16,21H,2,4,6,9-10H2,1H3/b5-3+
Standard InChI Key: ZAGWKMLTZIONCM-HWKANZROSA-N
Associated Targets(non-human)
Prostaglandin E synthase 86 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: 296.41 | Molecular Weight (Monoisotopic): 296.1776 | AlogP: 4.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.30 | CX Basic pKa: | CX LogP: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: 0.96 |
References
| 1. McLane RD, Le Cozannet-Laidin L, Boyle MS, Lanzillotta L, Taylor ZL, Anthony SR, Tranter M, Onorato AJ.. (2018) Synthesis and PGE2 inhibitory activity of novel diarylheptanoids., 28 (3): [PMID:29290543] [10.1016/j.bmcl.2017.12.046] |
Source
Source(1):