ID: ALA3594032
Chembl Id: CHEMBL3594032
PubChem CID: 122182346
Max Phase: Preclinical
Molecular Formula: C27H19NO5
Molecular Weight: 437.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1cccc2ccccc12)Nc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
Standard InChI: InChI=1S/C27H19NO5/c29-20-12-13-22-25(14-20)32-15-23(27(22)31)18-8-10-19(11-9-18)28-26(30)16-33-24-7-3-5-17-4-1-2-6-21(17)24/h1-15,29H,16H2,(H,28,30)
Standard InChI Key: QWHODRACXVZZOH-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: 437.45 | Molecular Weight (Monoisotopic): 437.1263 | AlogP: 5.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.77 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.48 | CX Basic pKa: ┄ | CX LogP: 4.78 | CX LogD: 3.83 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.39 |
| 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] |
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