| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA446556
Max Phase: Preclinical
Molecular Formula: C42H66O10
Molecular Weight: 730.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCCCCCCCCCC)cc(O)c(O)c1O
Standard InChI: InChI=1S/C42H66O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-51-41(49)31-29-33(43)37(45)39(47)35(31)36-32(30-34(44)38(46)40(36)48)42(50)52-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,43-48H,3-28H2,1-2H3
Standard InChI Key: HWEBZBWZDIIEGE-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: 730.98 | Molecular Weight (Monoisotopic): 730.4656 | AlogP: 11.30 | #Rotatable Bonds: 29 |
| Polar Surface Area: 173.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.44 | CX Basic pKa: | CX LogP: 13.35 | CX LogD: 13.03 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.03 | Np Likeness Score: 0.36 |
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):