| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1928620
Max Phase: Preclinical
Molecular Formula: C28H34N2O5
Molecular Weight: 478.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc(-c3cccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c3)o2)cc1
Standard InChI: InChI=1S/C28H34N2O5/c1-18(2)16-23(30-27(32)35-28(3,4)5)26(31)29-21-9-7-8-20(17-21)25-15-14-24(34-25)19-10-12-22(33-6)13-11-19/h7-15,17-18,23H,16H2,1-6H3,(H,29,31)(H,30,32)/t23-/m0/s1
Standard InChI Key: LGWYESCCFHSTJX-QHCPKHFHSA-N
Associated Targets(non-human)
Cyclooxygenase-1 1373 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: 478.59 | Molecular Weight (Monoisotopic): 478.2468 | AlogP: 6.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 89.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.01 | CX Basic pKa: | CX LogP: 5.72 | CX LogD: 5.72 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -0.79 |
References
| 1. Stefani HA, Botteselle GV, Zukerman-Schpector J, Caracelli I, da Silva Corrêa D, Farsky SH, Machado ID, Santin JR, Hebeda CB.. (2012) Synthesis, anti-inflammatory activity and molecular docking studies of 2,5-diarylfuran amino acid derivatives., 47 [PMID:22071254] [10.1016/j.ejmech.2011.10.018] |
Source
Source(1):