| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273329
Max Phase: Preclinical
Molecular Formula: C22H16F6O
Molecular Weight: 410.36
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C\c2ccccc2C(F)(F)F)CCC/C1=C\c1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C22H16F6O/c23-21(24,25)18-10-3-1-6-14(18)12-16-8-5-9-17(20(16)29)13-15-7-2-4-11-19(15)22(26,27)28/h1-4,6-7,10-13H,5,8-9H2/b16-12-,17-13+
Standard InChI Key: UIVNNNYUCIGYPV-RFTYBOQRSA-N
Associated Targets(non-human)
11-beta-hydroxysteroid dehydrogenase 1 202 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 410.36 | Molecular Weight (Monoisotopic): 410.1105 | AlogP: 6.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.07 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.35 | CX LogD: 7.35 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -0.57 |
References
| 1. Chuanxin Z, Shengzheng W, Lei D, Duoli X, Jin L, Fuzeng R, Aiping L, Ge Z.. (2020) Progress in 11β-HSD1 inhibitors for the treatment of metabolic diseases: A comprehensive guide to their chemical structure diversity in drug development., 191 [PMID:32088493] [10.1016/j.ejmech.2020.112134] |
Source
Source(1):