| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282046
Max Phase: Preclinical
Molecular Formula: C27H37NO5S
Molecular Weight: 487.66
Associated Items:
Representations
Canonical SMILES: CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(CC2CCOCC2)O3)cc1
Standard InChI: InChI=1S/C27H37NO5S/c1-4-20-5-7-22(8-6-20)28(18-19(2)3)34(30,31)24-9-10-27-25(17-24)26(29)16-23(33-27)15-21-11-13-32-14-12-21/h5-10,17,19,21,23,26,29H,4,11-16,18H2,1-3H3
Standard InChI Key: XUGZSZVPACAPNZ-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: 487.66 | Molecular Weight (Monoisotopic): 487.2392 | AlogP: 5.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -0.63 |
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):