| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3337697
Max Phase: Preclinical
Molecular Formula: C20H20O5
Molecular Weight: 340.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
Standard InChI: InChI=1S/C20H20O5/c1-2-24-18-14-16(9-12-19(21)22)8-11-17(18)25-20(23)13-10-15-6-4-3-5-7-15/h3-9,11-12,14H,2,10,13H2,1H3,(H,21,22)/b12-9+
Standard InChI Key: AJOOYPYYZAPQCL-FMIVXFBMSA-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: 340.38 | Molecular Weight (Monoisotopic): 340.1311 | AlogP: 3.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.40 | CX Basic pKa: | CX LogP: 4.22 | CX LogD: 0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -0.02 |
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):