| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268449
Max Phase: Preclinical
Molecular Formula: C26H36N2O4S
Molecular Weight: 472.65
Associated Items:
Representations
Canonical SMILES: CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(N)CC(C2CCOCC2)O3)cc1
Standard InChI: InChI=1S/C26H36N2O4S/c1-4-19-5-7-21(8-6-19)28(17-18(2)3)33(29,30)22-9-10-25-23(15-22)24(27)16-26(32-25)20-11-13-31-14-12-20/h5-10,15,18,20,24,26H,4,11-14,16-17,27H2,1-3H3
Standard InChI Key: HQIVNXVMBHTODM-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: 472.65 | Molecular Weight (Monoisotopic): 472.2396 | AlogP: 4.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.34 | CX LogP: 4.28 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -0.56 |
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):