| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3337707
Max Phase: Preclinical
Molecular Formula: C25H21FO5
Molecular Weight: 420.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C/c1ccc(OC(=O)CCc2ccccc2)c(OCc2cccc(F)c2)c1
Standard InChI: InChI=1S/C25H21FO5/c26-21-8-4-7-20(15-21)17-30-23-16-19(10-13-24(27)28)9-12-22(23)31-25(29)14-11-18-5-2-1-3-6-18/h1-10,12-13,15-16H,11,14,17H2,(H,27,28)/b13-10+
Standard InChI Key: LKFJCAHBVUVXJO-JLHYYAGUSA-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: 420.44 | Molecular Weight (Monoisotopic): 420.1373 | AlogP: 5.04 | #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: 3.17 | CX Basic pKa: | CX LogP: 5.73 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -0.36 |
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):