| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274811
Max Phase: Preclinical
Molecular Formula: C26H25ClN2O6S
Molecular Weight: 529.01
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(C(=O)N2CCCc3cc(NS(=O)(=O)c4cc(Cl)c(C)cc4OC)ccc32)cc1
Standard InChI: InChI=1S/C26H25ClN2O6S/c1-16-13-23(34-2)24(15-21(16)27)36(32,33)28-20-10-11-22-19(14-20)5-4-12-29(22)25(30)17-6-8-18(9-7-17)26(31)35-3/h6-11,13-15,28H,4-5,12H2,1-3H3
Standard InChI Key: NTLZTTBWUNDPID-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: 529.01 | Molecular Weight (Monoisotopic): 528.1122 | AlogP: 4.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.11 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.46 | Np Likeness Score: -1.64 |
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):