| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2206366
Max Phase: Preclinical
Molecular Formula: C23H19NO4
Molecular Weight: 373.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc3ccc(CCc4cccc(C(=O)O)c4)cc3o2)cc1
Standard InChI: InChI=1S/C23H19NO4/c1-27-19-10-8-17(9-11-19)22-24-20-12-7-16(14-21(20)28-22)6-5-15-3-2-4-18(13-15)23(25)26/h2-4,7-14H,5-6H2,1H3,(H,25,26)
Standard InChI Key: WHFIIWAJYMAREI-UHFFFAOYSA-N
Associated Targets(non-human)
LOX1.1 Seed lipoxygenase-1 (463 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: 373.41 | Molecular Weight (Monoisotopic): 373.1314 | AlogP: 4.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.56 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 0.37 | CX LogP: 5.38 | CX LogD: 2.26 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -0.70 |
References
| 1. Wisastra R, Ghizzoni M, Boltjes A, Haisma HJ, Dekker FJ.. (2012) Anacardic acid derived salicylates are inhibitors or activators of lipoxygenases., 20 (16): [PMID:22789707] [10.1016/j.bmc.2012.06.019] |
Source
Source(1):