ID: ALA3664648
Chembl Id: CHEMBL3664648
PubChem CID: 59635715
Max Phase: Preclinical
Molecular Formula: C26H27FN2O4
Molecular Weight: 450.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
Standard InChI: InChI=1S/C26H27FN2O4/c1-18(19-3-5-20(6-4-19)21-7-12-24(31)28(2)17-21)29-15-13-26(14-16-30,33-25(29)32)22-8-10-23(27)11-9-22/h3-12,17-18,30H,13-16H2,1-2H3/t18-,26-/m0/s1
Standard InChI Key: MOAASIOGRPVFTI-QYBDOPJKSA-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: Small molecule | 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: 450.51 | Molecular Weight (Monoisotopic): 450.1955 | AlogP: 4.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.61 | Np Likeness Score: -0.28 |
| 1. (2013) Cyclic inhibitors of 11beta-hydroxysteroid dehydrogenase 1, |
| 2. 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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