| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3337702
Max Phase: Preclinical
Molecular Formula: C22H22O5
Molecular Weight: 366.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/COc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
Standard InChI: InChI=1S/C22H22O5/c1-2-3-15-26-20-16-18(10-13-21(23)24)9-12-19(20)27-22(25)14-11-17-7-5-4-6-8-17/h2-10,12-13,16H,11,14-15H2,1H3,(H,23,24)/b3-2+,13-10+
Standard InChI Key: VXAOCHHINQGCJH-XEUDAOTRSA-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: 366.41 | Molecular Weight (Monoisotopic): 366.1467 | AlogP: 4.28 | #Rotatable Bonds: 9 |
| 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: 3.34 | CX Basic pKa: | CX LogP: 4.98 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: 0.34 |
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):