| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2206368
Max Phase: Preclinical
Molecular Formula: C23H19NO5
Molecular Weight: 389.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1c(O)cc(O)cc1CCc1ccc(Cc2nc3ccccc3o2)cc1
Standard InChI: InChI=1S/C23H19NO5/c25-17-12-16(22(23(27)28)19(26)13-17)10-9-14-5-7-15(8-6-14)11-21-24-18-3-1-2-4-20(18)29-21/h1-8,12-13,25-26H,9-11H2,(H,27,28)
Standard InChI Key: FIRRKFNSARLTHM-UHFFFAOYSA-N
Associated Targets(non-human)
Probable linoleate 9S-lipoxygenase 5 15 Activities
Seed lipoxygenase-1 463 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 389.41 | Molecular Weight (Monoisotopic): 389.1263 | AlogP: 4.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.79 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.94 | CX Basic pKa: 0.60 | CX LogP: 5.51 | CX LogD: 2.03 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: 0.22 |
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):