| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA422087
Max Phase: Preclinical
Molecular Formula: C22H16O3
Molecular Weight: 328.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C=C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
Standard InChI: InChI=1S/C22H16O3/c1-13-8-10-14(11-9-13)12-17-15-4-2-6-18(23)20(15)22(25)21-16(17)5-3-7-19(21)24/h2-12,23-24H,1H3
Standard InChI Key: VFTTXSLQCDWPEX-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: 328.37 | Molecular Weight (Monoisotopic): 328.1099 | AlogP: 4.54 | #Rotatable Bonds: 1 |
| 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: 8.28 | CX Basic pKa: | CX LogP: 6.44 | CX LogD: 6.38 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: 0.22 |
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):