| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183169
Max Phase: Preclinical
Molecular Formula: C25H20F6N2O
Molecular Weight: 478.44
Associated Items:
Representations
Canonical SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1c(F)c(F)c(F)c(F)c1F
Standard InChI: InChI=1S/C25H20F6N2O/c1-25-10-12-11-32-33(15-7-5-14(26)6-8-15)17(12)9-13(25)3-2-4-16(25)24(34)18-19(27)21(29)23(31)22(30)20(18)28/h5-9,11,16,24,34H,2-4,10H2,1H3/t16-,24+,25+/m1/s1
Standard InChI Key: SSRKMRKOAIRANV-MNCIPDHPSA-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: 478.44 | Molecular Weight (Monoisotopic): 478.1480 | AlogP: 6.19 | #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: 13.26 | CX Basic pKa: 1.60 | CX LogP: 5.98 | CX LogD: 5.98 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.28 | Np Likeness Score: -0.12 |
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):