| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA132745
Max Phase: Preclinical
Molecular Formula: C30H24O5
Molecular Weight: 464.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2c(O)cccc2C(C(=O)CCc2ccc(OCc3ccccc3)cc2)c2cccc(O)c21
Standard InChI: InChI=1S/C30H24O5/c31-24-10-4-8-22-27(23-9-5-11-25(32)29(23)30(34)28(22)24)26(33)17-14-19-12-15-21(16-13-19)35-18-20-6-2-1-3-7-20/h1-13,15-16,27,31-32H,14,17-18H2
Standard InChI Key: DQYRWCQTZASFMX-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: 464.52 | Molecular Weight (Monoisotopic): 464.1624 | AlogP: 5.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.32 | CX Basic pKa: | CX LogP: 7.64 | CX LogD: 7.59 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: 0.27 |
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):