ID: ALA5271419
Chembl Id: CHEMBL5271419
Max Phase: Preclinical
Molecular Formula: C14H22N2OS
Molecular Weight: 266.41
Associated Items:
Canonical SMILES: O=C(NC12CC3CC(CC(C3)C1)C2)C1NCCS1
Standard InChI: InChI=1S/C14H22N2OS/c17-12(13-15-1-2-18-13)16-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11,13,15H,1-8H2,(H,16,17)
Standard InChI Key: UVKYGRXZIUQQNI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 266.41 | Molecular Weight (Monoisotopic): 266.1453 | AlogP: 1.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.13 | CX LogP: 1.50 | CX LogD: 1.32 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: -0.40 |
| 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] |
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