| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266047
Max Phase: Preclinical
Molecular Formula: C27H38N2O6S2
Molecular Weight: 550.74
Associated Items:
Representations
Canonical SMILES: CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCN(S(C)(=O)=O)CC2)O3)cc1
Standard InChI: InChI=1S/C27H38N2O6S2/c1-5-20-6-8-22(9-7-20)29(18-19(2)3)37(33,34)23-10-11-26-24(16-23)25(30)17-27(35-26)21-12-14-28(15-13-21)36(4,31)32/h6-11,16,19,21,25,27,30H,5,12-15,17-18H2,1-4H3
Standard InChI Key: XXIDPJVVMXQKAI-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: 550.74 | Molecular Weight (Monoisotopic): 550.2171 | AlogP: 3.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.53 | Np Likeness Score: -0.69 |
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):