| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3643717
Max Phase: Preclinical
Molecular Formula: C19H21F6NO4
Molecular Weight: 441.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N(c2ccc([C@@H](O)C(F)(F)F)cc2)CC[C@@]12CC[C@@H](O)[C@H](OCC(F)(F)F)C2
Standard InChI: InChI=1S/C19H21F6NO4/c20-18(21,22)10-30-14-9-17(6-5-13(14)27)7-8-26(16(17)29)12-3-1-11(2-4-12)15(28)19(23,24)25/h1-4,13-15,27-28H,5-10H2/t13-,14-,15-,17-/m1/s1
Standard InChI Key: IJQQUSSCHHFEGJ-KCYZZUKISA-N
Associated Targets(Human)
Hormone sensitive lipase 506 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: 441.37 | Molecular Weight (Monoisotopic): 441.1375 | AlogP: 3.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.75 | CX Basic pKa: | CX LogP: 2.66 | CX LogD: 2.65 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: 0.08 |
References
| 1. (2014) SEC-hydroxycyclohexyl derivatives, |
Source
Source(1):