| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3594038
Max Phase: Preclinical
Molecular Formula: C29H21NO6
Molecular Weight: 479.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1ccc2c(=O)c(-c3ccc(NC(=O)COc4cccc5ccccc45)cc3)coc2c1
Standard InChI: InChI=1S/C29H21NO6/c1-18(31)36-22-13-14-24-27(15-22)34-16-25(29(24)33)20-9-11-21(12-10-20)30-28(32)17-35-26-8-4-6-19-5-2-3-7-23(19)26/h2-16H,17H2,1H3,(H,30,32)
Standard InChI Key: OPKPQIDTNQPEEW-UHFFFAOYSA-N
Associated Targets(non-human)
Cholesteryl ester transfer protein 233 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: 479.49 | Molecular Weight (Monoisotopic): 479.1369 | AlogP: 5.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.45 | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -0.46 |
References
| 1. Wang W, He Y, Xu P, You Q, Xiao H, Xiang H.. (2015) Synthesis and biological evaluation of isoflavone amide derivatives with antihyperlipidemic and preadipocyte antiproliferative activities., 23 (15): [PMID:26145818] [10.1016/j.bmc.2015.06.032] |
Source
Source(1):