| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196090
Max Phase: Preclinical
Molecular Formula: C20H23FN2O
Molecular Weight: 326.42
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
Standard InChI: InChI=1S/C20H23FN2O/c1-13(24)18-5-3-4-15-10-19-14(11-20(15,18)2)12-22-23(19)17-8-6-16(21)7-9-17/h6-10,12-13,18,24H,3-5,11H2,1-2H3/t13-,18-,20+/m1/s1
Standard InChI Key: GZUNIDQZQNDLTI-YHBQJITHSA-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: 326.42 | Molecular Weight (Monoisotopic): 326.1794 | AlogP: 4.14 | #Rotatable Bonds: 2 |
| 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: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: 0.02 |
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):