| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA334954
Max Phase: Preclinical
Molecular Formula: C25H22O4
Molecular Weight: 386.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2c(O)cccc2C(C(=O)CCCCc2ccccc2)c2cccc(O)c21
Standard InChI: InChI=1S/C25H22O4/c26-19(13-5-4-10-16-8-2-1-3-9-16)22-17-11-6-14-20(27)23(17)25(29)24-18(22)12-7-15-21(24)28/h1-3,6-9,11-12,14-15,22,27-28H,4-5,10,13H2
Standard InChI Key: FBNPFFPQSKAUPD-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: 386.45 | Molecular Weight (Monoisotopic): 386.1518 | AlogP: 4.76 | #Rotatable Bonds: 6 |
| 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: 6.96 | CX LogD: 6.91 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: 0.57 |
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):