| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290588
Max Phase: Preclinical
Molecular Formula: C25H25ClN2O4S
Molecular Weight: 485.01
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc(C)cc1
Standard InChI: InChI=1S/C25H25ClN2O4S/c1-16-6-8-18(9-7-16)25(29)28-12-4-5-19-14-20(10-11-22(19)28)27-33(30,31)24-15-21(26)17(2)13-23(24)32-3/h6-11,13-15,27H,4-5,12H2,1-3H3
Standard InChI Key: ZMRYYAYXNFIDRW-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: 485.01 | Molecular Weight (Monoisotopic): 484.1224 | AlogP: 5.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.11 | CX Basic pKa: | CX LogP: 5.37 | CX LogD: 4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.88 |
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):