| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266225
Max Phase: Preclinical
Molecular Formula: C26H35NO4S
Molecular Weight: 457.64
Associated Items:
Representations
Canonical SMILES: CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)CCC3OC2CCOCC2)cc1
Standard InChI: InChI=1S/C26H35NO4S/c1-4-20-5-8-22(9-6-20)27(18-19(2)3)32(28,29)24-10-11-25-21(17-24)7-12-26(25)31-23-13-15-30-16-14-23/h5-6,8-11,17,19,23,26H,4,7,12-16,18H2,1-3H3
Standard InChI Key: HMSFOPIEFUNQCW-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: 457.64 | Molecular Weight (Monoisotopic): 457.2287 | AlogP: 5.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.27 | CX LogD: 5.27 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -0.75 |
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):