| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA133113
Max Phase: Preclinical
Molecular Formula: C24H20O4
Molecular Weight: 372.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2c(O)cccc2C(C(=O)CCCc2ccccc2)c2cccc(O)c21
Standard InChI: InChI=1S/C24H20O4/c25-18(12-4-9-15-7-2-1-3-8-15)21-16-10-5-13-19(26)22(16)24(28)23-17(21)11-6-14-20(23)27/h1-3,5-8,10-11,13-14,21,26-27H,4,9,12H2
Standard InChI Key: UWZNSGPUHCLRMJ-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: 372.42 | Molecular Weight (Monoisotopic): 372.1362 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.32 | CX Basic pKa: | CX LogP: 6.52 | CX LogD: 6.47 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: 0.50 |
References
| 1. Müller K, Gürster D, Piwek S, Wiegrebe W.. (1993) Antipsoriatic anthrones with modulated redox properties. 1. Novel 10-substituted 1,8-dihydroxy-9(10H)-anthracenones as inhibitors of 5-lipoxygenase., 36 (25): [PMID:8258834] [10.1021/jm00077a015] |
Source
Source(1):