ID: ALA3594034
Chembl Id: CHEMBL3594034
PubChem CID: 122182348
Max Phase: Preclinical
Molecular Formula: C24H19NO5
Molecular Weight: 401.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1OCC(=O)Nc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
Standard InChI: InChI=1S/C24H19NO5/c1-15-4-2-3-5-21(15)30-14-23(27)25-17-8-6-16(7-9-17)20-13-29-22-12-18(26)10-11-19(22)24(20)28/h2-13,26H,14H2,1H3,(H,25,27)
Standard InChI Key: IBWLQKVVFBAGFA-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: 401.42 | Molecular Weight (Monoisotopic): 401.1263 | AlogP: 4.49 | #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: 4.30 | CX LogD: 3.36 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.49 |
| 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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