| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA334536
Max Phase: Preclinical
Molecular Formula: C25H22O3
Molecular Weight: 370.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2c(O)cccc2C(=CCCCCc2ccccc2)c2cccc(O)c21
Standard InChI: InChI=1S/C25H22O3/c26-21-15-7-13-19-18(12-6-2-5-11-17-9-3-1-4-10-17)20-14-8-16-22(27)24(20)25(28)23(19)21/h1,3-4,7-10,12-16,26-27H,2,5-6,11H2
Standard InChI Key: WWNAGCHXAYZPKD-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: 370.45 | Molecular Weight (Monoisotopic): 370.1569 | AlogP: 5.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.29 | CX Basic pKa: | CX LogP: 7.62 | CX LogD: 7.57 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: 0.69 |
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):