| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA130360
Max Phase: Preclinical
Molecular Formula: C26H24O7
Molecular Weight: 448.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CCC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc(OC)c1OC
Standard InChI: InChI=1S/C26H24O7/c1-31-20-12-14(13-21(32-2)26(20)33-3)10-11-19(29)22-15-6-4-8-17(27)23(15)25(30)24-16(22)7-5-9-18(24)28/h4-9,12-13,22,27-28H,10-11H2,1-3H3
Standard InChI Key: PBJXKBPXANUXCO-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: 448.47 | Molecular Weight (Monoisotopic): 448.1522 | AlogP: 4.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.32 | CX Basic pKa: | CX LogP: 5.60 | CX LogD: 5.55 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: 0.65 |
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):