| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181366
Max Phase: Preclinical
Molecular Formula: C22H27FN2O
Molecular Weight: 354.47
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
Standard InChI: InChI=1S/C22H27FN2O/c1-14(2)21(26)19-6-4-5-16-11-20-15(12-22(16,19)3)13-24-25(20)18-9-7-17(23)8-10-18/h7-11,13-14,19,21,26H,4-6,12H2,1-3H3/t19-,21+,22+/m1/s1
Standard InChI Key: NUUXBHAQMOOORH-HJNYFJLDSA-N
Associated Targets(non-human)
Glucocorticoid receptor 1330 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: 354.47 | Molecular Weight (Monoisotopic): 354.2107 | AlogP: 4.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.60 | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.86 | Np Likeness Score: 0.00 |
References
| 1. Lato AM, Burke SJ, Ducote MP, Kennedy BJ, Collier JJ, Campagna SR.. (2022) Stereoisomers of an Aryl Pyrazole Glucocorticoid Receptor Agonist Scaffold Elicit Differing Anti-inflammatory Responses., 13 (9.0): [PMID:36105346] [10.1021/acsmedchemlett.2c00299] |
Source
Source(1):