| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284597
Max Phase: Preclinical
Molecular Formula: C22H21ClN4O4S
Molecular Weight: 472.95
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ncccn1
Standard InChI: InChI=1S/C22H21ClN4O4S/c1-14-11-19(31-2)20(13-17(14)23)32(29,30)26-16-6-7-18-15(12-16)5-3-10-27(18)22(28)21-24-8-4-9-25-21/h4,6-9,11-13,26H,3,5,10H2,1-2H3
Standard InChI Key: GQFVXGULVTUNMM-UHFFFAOYSA-N
Associated Targets(Human)
NR3C1 Tclin Glucocorticoid receptor (14987 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: 472.95 | Molecular Weight (Monoisotopic): 472.0972 | AlogP: 3.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.10 | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -1.92 |
References
| 1. Li D, Bao X, Pang J, Hu X, Wang L, Wang J, Yang Z, Xu L, Wang S, Weng Q, Cui S, Hou T.. (2022) Discovery and Optimization of N-Acyl-6-sulfonamide-tetrahydroquinoline Derivatives as Novel Non-Steroidal Selective Glucocorticoid Receptor Modulators., 65 (23.0): [PMID:36399795] [10.1021/acs.jmedchem.2c01082] |
Source
Source(1):