| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1928627
Max Phase: Preclinical
Molecular Formula: C41H40N2O7
Molecular Weight: 672.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc(-c3cccc(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC4c5ccccc5-c5ccccc54)c3)o2)cc1
Standard InChI: InChI=1S/C41H40N2O7/c1-41(2,3)50-38(44)23-20-35(43-40(46)48-25-34-32-14-7-5-12-30(32)31-13-6-8-15-33(31)34)39(45)42-28-11-9-10-27(24-28)37-22-21-36(49-37)26-16-18-29(47-4)19-17-26/h5-19,21-22,24,34-35H,20,23,25H2,1-4H3,(H,42,45)(H,43,46)/t35-/m0/s1
Standard InChI Key: QMUYJHBFEJVENG-DHUJRADRSA-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: 672.78 | Molecular Weight (Monoisotopic): 672.2836 | AlogP: 8.59 | #Rotatable Bonds: 11 |
| Polar Surface Area: 116.10 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.99 | CX Basic pKa: | CX LogP: 7.44 | CX LogD: 7.44 |
| Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.14 | Np Likeness Score: -0.57 |
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):