| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA128238
Max Phase: Preclinical
Molecular Formula: C29H24O7
Molecular Weight: 484.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CC5COC(C4)O5)c3)ccc1c2-c1ccoc1
Standard InChI: InChI=1S/C29H24O7/c30-28-24-10-19-9-21(4-5-23(19)27(25(24)16-35-28)18-6-7-32-14-18)33-13-17-2-1-3-20(8-17)29(31)11-22-15-34-26(12-29)36-22/h1-10,14,22,26,31H,11-13,15-16H2
Standard InChI Key: DVUDHDNWLWMUAH-UHFFFAOYSA-N
Associated Targets(Human)
ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)
Homo sapiens (32628 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 484.50 | Molecular Weight (Monoisotopic): 484.1522 | AlogP: 5.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.23 | CX Basic pKa: | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: 0.97 |
References
| 1. Delorme D, Ducharme Y, Brideau C, Chan CC, Chauret N, Desmarais S, Dubé D, Falgueyret JP, Fortin R, Guay J, Hamel P, Jones TR, Lépine C, Li C, McAuliffe M, McFarlane CS, Nicoll-Griffith DA, Riendeau D, Yergey JA, Girard Y.. (1996) Dioxabicyclooctanyl naphthalenenitriles as nonredox 5-lipoxygenase inhibitors: structure-activity relationship study directed toward the improvement of metabolic stability., 39 (20): [PMID:8831761] [10.1021/jm960301c] |
| 2. Delorme D, Ducharme Y, Brideau C, Chan CC, Chauret N, Desmarais S, Dubé D, Falgueyret JP, Fortin R, Guay J, Hamel P, Jones TR, Lépine C, Li C, McAuliffe M, McFarlane CS, Nicoll-Griffith DA, Riendeau D, Yergey JA, Girard Y.. (1996) Dioxabicyclooctanyl naphthalenenitriles as nonredox 5-lipoxygenase inhibitors: structure-activity relationship study directed toward the improvement of metabolic stability., 39 (20): [PMID:8831761] [10.1021/jm960301c] |
| 3. Wu YJ, Meanwell NA.. (2021) Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design., 64 (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790] |
Source
Source(1):