| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA99217
Max Phase: Preclinical
Molecular Formula: C26H22N2O4
Molecular Weight: 426.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CCOCC4)n3)cc2c1
Standard InChI: InChI=1S/C26H22N2O4/c27-15-18-12-20-14-22(4-5-23(20)24(13-18)19-6-9-31-16-19)32-17-21-2-1-3-25(28-21)26(29)7-10-30-11-8-26/h1-6,9,12-14,16,29H,7-8,10-11,17H2
Standard InChI Key: NXWSHKALJVLTCA-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 |
|---|
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 426.47 | Molecular Weight (Monoisotopic): 426.1580 | AlogP: 4.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.29 | CX Basic pKa: 3.16 | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -0.64 |
References
| 1. Hamel P, Riendeau D, Brideau C, Chan CC, Desmarais S, Delorme D, Dubé D, Ducharme Y, Ethier D, Grimm E, Falgueyret JP, Guay J, Jones TR, Kwong E, McAuliffe M, McFarlane CS, Piechuta H, Roumi M, Tagari P, Young RN, Girard Y.. (1997) Substituted (pyridylmethoxy)naphthalenes as potent and orally active 5-lipoxygenase inhibitors; synthesis, biological profile, and pharmacokinetics of L-739,010., 40 (18): [PMID:9288168] [10.1021/jm970046b] |
| 2. Aparoy P, Kumar Reddy K, Kalangi SK, Chandramohan Reddy T, Reddanna P.. (2010) Pharmacophore modeling and virtual screening for designing potential 5-lipoxygenase inhibitors., 20 (3): [PMID:20045317] [10.1016/j.bmcl.2009.12.047] |
| 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):