| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA133296
Max Phase: Preclinical
Molecular Formula: C22H14O5
Molecular Weight: 358.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(C=C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
Standard InChI: InChI=1S/C22H14O5/c23-17-5-1-3-14-16(11-12-7-9-13(10-8-12)22(26)27)15-4-2-6-18(24)20(15)21(25)19(14)17/h1-11,23-24H,(H,26,27)
Standard InChI Key: IZSLPEMRMWOIHL-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: 358.35 | Molecular Weight (Monoisotopic): 358.0841 | AlogP: 3.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 94.83 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.10 | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: 0.31 |
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):