| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191812
Max Phase: Preclinical
Molecular Formula: C25H25FN2O
Molecular Weight: 388.49
Associated Items:
Representations
Canonical SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccccc1
Standard InChI: InChI=1S/C25H25FN2O/c1-25-15-18-16-27-28(21-12-10-20(26)11-13-21)23(18)14-19(25)8-5-9-22(25)24(29)17-6-3-2-4-7-17/h2-4,6-7,10-14,16,22,24,29H,5,8-9,15H2,1H3/t22-,24-,25+/m1/s1
Standard InChI Key: PAUIGLFJCJDVFW-GPXOXTDOSA-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: 388.49 | Molecular Weight (Monoisotopic): 388.1951 | AlogP: 5.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.60 | CX LogP: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -0.16 |
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):