| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA465049
Max Phase: Preclinical
Molecular Formula: C22H26O10
Molecular Weight: 450.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCC)cc(O)c(O)c1O
Standard InChI: InChI=1S/C22H26O10/c1-3-5-7-31-21(29)11-9-13(23)17(25)19(27)15(11)16-12(22(30)32-8-6-4-2)10-14(24)18(26)20(16)28/h9-10,23-28H,3-8H2,1-2H3
Standard InChI Key: YBKLTEMZFJRBLV-UHFFFAOYSA-N
Associated Targets(non-human)
Squalene monooxygenase 69 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: 450.44 | Molecular Weight (Monoisotopic): 450.1526 | AlogP: 3.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 173.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.44 | CX Basic pKa: | CX LogP: 4.45 | CX LogD: 4.14 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.19 | Np Likeness Score: 0.51 |
References
| 1. Abe I, Kashiwagi Y, Noguchi H, Tanaka T, Ikeshiro Y, Kashiwada Y.. (2001) Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase., 64 (8): [PMID:11520216] [10.1021/np010100y] |
Source
Source(1):