| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3337699
Max Phase: Preclinical
Molecular Formula: C21H22O5
Molecular Weight: 354.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
Standard InChI: InChI=1S/C21H22O5/c1-15(2)25-19-14-17(9-12-20(22)23)8-11-18(19)26-21(24)13-10-16-6-4-3-5-7-16/h3-9,11-12,14-15H,10,13H2,1-2H3,(H,22,23)/b12-9+
Standard InChI Key: GUCGAYRBWZTVFB-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: 354.40 | Molecular Weight (Monoisotopic): 354.1467 | AlogP: 4.11 | #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: 3.50 | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -0.08 |
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):