| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3590141
Max Phase: Preclinical
Molecular Formula: C19H24F6O4
Molecular Weight: 430.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCC(=O)O
Standard InChI: InChI=1S/C19H24F6O4/c1-3-6-12-10-14(17(28,18(20,21)22)19(23,24)25)11-13(7-4-2)16(12)29-9-5-8-15(26)27/h10-11,28H,3-9H2,1-2H3,(H,26,27)
Standard InChI Key: JOLUEAVJLHHISJ-UHFFFAOYSA-N
Associated Targets(non-human)
Syrian golden hamster 1610 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: 430.39 | Molecular Weight (Monoisotopic): 430.1579 | AlogP: 5.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.22 | CX Basic pKa: | CX LogP: 5.75 | CX LogD: 2.46 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -0.02 |
References
| 1. Koura M, Matsuda T, Okuda A, Watanabe Y, Yamaguchi Y, Kurobuchi S, Matsumoto Y, Shibuya K.. (2015) Design, synthesis and pharmacology of 1,1-bistrifluoromethylcarbinol derivatives as liver X receptor β-selective agonists., 25 (13): [PMID:25998501] [10.1016/j.bmcl.2015.04.080] |
Source
Source(1):