ID: ALA2206365
Chembl Id: CHEMBL2206365
PubChem CID: 66560523
Max Phase: Preclinical
Molecular Formula: C22H28O3
Molecular Weight: 340.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCc1ccc(CCc2cc(O)ccc2C(=O)O)cc1
Standard InChI: InChI=1S/C22H28O3/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)12-13-19-16-20(23)14-15-21(19)22(24)25/h8-11,14-16,23H,2-7,12-13H2,1H3,(H,24,25)
Standard InChI Key: ACAUUECSDGFIBA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 340.46 | Molecular Weight (Monoisotopic): 340.2038 | AlogP: 5.39 | #Rotatable Bonds: 10 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.21 | CX Basic pKa: ┄ | CX LogP: 7.04 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: 0.56 |
| 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] |
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