| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3746445
Max Phase: Preclinical
Molecular Formula: C25H30N2O5
Molecular Weight: 438.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cc(N(O)C2CCCO2)on1
Standard InChI: InChI=1S/C25H30N2O5/c28-24(21-11-23(32-26-21)27(29)22-2-1-7-30-22)31-15-16-3-5-20(6-4-16)25-12-17-8-18(13-25)10-19(9-17)14-25/h3-6,11,17-19,22,29H,1-2,7-10,12-15H2
Standard InChI Key: ZPBVBAGLRHZELG-UHFFFAOYSA-N
Associated Targets(non-human)
Seed lipoxygenase-1 463 Activities
Brain 4256 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: 438.52 | Molecular Weight (Monoisotopic): 438.2155 | AlogP: 4.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: | CX LogP: 4.88 | CX LogD: 5.08 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -0.51 |
References
| 1. Averina EB, Vasilenko DA, Gracheva YA, Grishin YK, Radchenko EV, Burmistrov VV, Butov GM, Neganova ME, Serkova TP, Redkozubova OM, Shevtsova EF, Milaeva ER, Kuznetsova TS, Zefirov NS.. (2016) Synthesis and biological evaluation of novel 5-hydroxylaminoisoxazole derivatives as lipoxygenase inhibitors and metabolism enhancing agents., 24 (4): [PMID:26753816] [10.1016/j.bmc.2015.12.040] |
Source
Source(1):