| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA288568
Max Phase: Preclinical
Molecular Formula: C22H18O3
Molecular Weight: 330.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
Standard InChI: InChI=1S/C22H18O3/c1-13-5-7-14(8-6-13)11-17-10-9-16-12-15-3-2-4-18(23)19(15)22(25)20(16)21(17)24/h2-10,23-24H,11-12H2,1H3
Standard InChI Key: CSOOAFUQMXDQNY-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: 330.38 | Molecular Weight (Monoisotopic): 330.1256 | AlogP: 4.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.51 | CX Basic pKa: | CX LogP: 6.85 | CX LogD: 6.82 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: 0.69 |
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):