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ID: ALA2206367
Max Phase: Preclinical
Molecular Formula: C22H17NO4
Molecular Weight: 359.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1c(O)cccc1CCc1ccc2nc(-c3ccccc3)oc2c1
Standard InChI: InChI=1S/C22H17NO4/c24-18-8-4-7-15(20(18)22(25)26)11-9-14-10-12-17-19(13-14)27-21(23-17)16-5-2-1-3-6-16/h1-8,10,12-13,24H,9,11H2,(H,25,26)
Standard InChI Key: KASOOKAZJOIQDZ-UHFFFAOYSA-N
Associated Targets(non-human)
Probable linoleate 9S-lipoxygenase 5 15 Activities
Seed lipoxygenase-1 463 Activities
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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 |
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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: 359.38 | Molecular Weight (Monoisotopic): 359.1158 | AlogP: 4.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.56 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.63 | CX Basic pKa: 0.31 | CX LogP: 5.89 | CX LogD: 2.38 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -0.28 |
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):