ID: ALA3594040
Chembl Id: CHEMBL3594040
PubChem CID: 122182354
Max Phase: Preclinical
Molecular Formula: C26H21NO6
Molecular Weight: 443.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Oc1ccc2c(=O)c(-c3ccc(NC(=O)COc4ccccc4C)cc3)coc2c1
Standard InChI: InChI=1S/C26H21NO6/c1-16-5-3-4-6-23(16)32-15-25(29)27-19-9-7-18(8-10-19)22-14-31-24-13-20(33-17(2)28)11-12-21(24)26(22)30/h3-14H,15H2,1-2H3,(H,27,29)
Standard InChI Key: KSJDPWPHGYGWQS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 443.46 | Molecular Weight (Monoisotopic): 443.1369 | AlogP: 4.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.45 | CX Basic pKa: ┄ | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -0.56 |
| 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(1):
