| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268552
Max Phase: Preclinical
Molecular Formula: C26H33NO5S
Molecular Weight: 471.62
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N(C2CCC2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)c(C)c1
Standard InChI: InChI=1S/C26H33NO5S/c1-17-6-8-23(18(2)14-17)27(20-4-3-5-20)33(29,30)21-7-9-25-22(15-21)24(28)16-26(32-25)19-10-12-31-13-11-19/h6-9,14-15,19-20,24,26,28H,3-5,10-13,16H2,1-2H3
Standard InChI Key: WVYINMGLOOFRLZ-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: 471.62 | Molecular Weight (Monoisotopic): 471.2079 | AlogP: 4.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.69 | Np Likeness Score: -0.21 |
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):