| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA43732
Max Phase: Preclinical
Molecular Formula: C23H20O5
Molecular Weight: 376.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)c1
Standard InChI: InChI=1S/C23H20O5/c1-27-17-8-9-19(28-2)16(12-17)11-15-7-6-14-10-13-4-3-5-18(24)20(13)23(26)21(14)22(15)25/h3-9,12,24-25H,10-11H2,1-2H3
Standard InChI Key: YANKJVRZOWGVFL-UHFFFAOYSA-N
Associated Targets(non-human)
Arachidonate 5-lipoxygenase 259 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: 376.41 | Molecular Weight (Monoisotopic): 376.1311 | AlogP: 3.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.49 | CX Basic pKa: | CX LogP: 6.02 | CX LogD: 5.99 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: 0.74 |
References
| 1. Müller K, Leukel P, Ziereis K, Gawlik I.. (1994) Antipsoriatic anthrones with modulated redox properties. 2. Novel derivatives of chrysarobin and isochrysarobin--antiproliferative activity and 5-lipoxygenase inhibition., 37 (11): [PMID:8201600] [10.1021/jm00037a017] |
Source
Source(1):