| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3337705
Max Phase: Preclinical
Molecular Formula: C26H24O5
Molecular Weight: 416.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2ccccc2)cc1
Standard InChI: InChI=1S/C26H24O5/c1-19-7-9-22(10-8-19)18-30-24-17-21(12-15-25(27)28)11-14-23(24)31-26(29)16-13-20-5-3-2-4-6-20/h2-12,14-15,17H,13,16,18H2,1H3,(H,27,28)/b15-12+
Standard InChI Key: YZFVEHHUUXDWQB-NTCAYCPXSA-N
Associated Targets(Human)
Aldo-keto-reductase family 1 member C3 1414 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: 416.47 | Molecular Weight (Monoisotopic): 416.1624 | AlogP: 5.21 | #Rotatable Bonds: 9 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.27 | CX Basic pKa: | CX LogP: 6.10 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -0.10 |
References
| 1. Endo S, Hu D, Matsunaga T, Otsuji Y, El-Kabbani O, Kandeel M, Ikari A, Hara A, Kitade Y, Toyooka N.. (2014) Synthesis of non-prenyl analogues of baccharin as selective and potent inhibitors for aldo-keto reductase 1C3., 22 (19): [PMID:25182963] [10.1016/j.bmc.2014.08.007] |
Source
Source(1):