ID: ALA3594031
Chembl Id: CHEMBL3594031
PubChem CID: 122182345
Max Phase: Preclinical
Molecular Formula: C23H17NO5
Molecular Weight: 387.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1ccccc1)Nc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
Standard InChI: InChI=1S/C23H17NO5/c25-17-10-11-19-21(12-17)29-13-20(23(19)27)15-6-8-16(9-7-15)24-22(26)14-28-18-4-2-1-3-5-18/h1-13,25H,14H2,(H,24,26)
Standard InChI Key: GDXCFLBCNWMCLR-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: 387.39 | Molecular Weight (Monoisotopic): 387.1107 | AlogP: 4.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.77 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.48 | CX Basic pKa: ┄ | CX LogP: 3.79 | CX LogD: 2.84 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -0.42 |
| 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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