| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270867
Max Phase: Preclinical
Molecular Formula: C25H31NO6S
Molecular Weight: 473.59
Associated Items:
Representations
Canonical SMILES: CCc1ccc(N(C2COC2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
Standard InChI: InChI=1S/C25H31NO6S/c1-2-17-3-5-19(6-4-17)26(20-15-31-16-20)33(28,29)21-7-8-24-22(13-21)23(27)14-25(32-24)18-9-11-30-12-10-18/h3-8,13,18,20,23,25,27H,2,9-12,14-16H2,1H3
Standard InChI Key: QGDOOUFUANKIKZ-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor ROR-gamma 8495 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: 473.59 | Molecular Weight (Monoisotopic): 473.1872 | AlogP: 3.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.69 | Np Likeness Score: 0.05 |
References
| 1. Chen L, Su M, Jin Q, Wang W, Wang CG, Assani I, Wang MX, Zhao SF, Lv SM, Wang JW, Sun B, Li Y, Liao ZX.. (2021) Discovery of Chromane-6-Sulfonamide Derivative as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor γt Inverse Agonist., 64 (21.0): [PMID:34723528] [10.1021/acs.jmedchem.1c01436] |
Source
Source(1):