| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277344
Max Phase: Preclinical
Molecular Formula: C25H32N2O4S
Molecular Weight: 456.61
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CCCCC1
Standard InChI: InChI=1S/C25H32N2O4S/c1-17-14-23(31-3)24(15-18(17)2)32(29,30)26-21-11-12-22-20(16-21)10-7-13-27(22)25(28)19-8-5-4-6-9-19/h11-12,14-16,19,26H,4-10,13H2,1-3H3
Standard InChI Key: KBLYMXAOWXAVKW-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: 456.61 | Molecular Weight (Monoisotopic): 456.2083 | AlogP: 4.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.23 | CX Basic pKa: | CX LogP: 5.03 | CX LogD: 4.70 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.69 | Np Likeness Score: -1.65 |
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):