| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282428
Max Phase: Preclinical
Molecular Formula: C24H30FNO5S
Molecular Weight: 463.57
Associated Items:
Representations
Canonical SMILES: CC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
Standard InChI: InChI=1S/C24H30FNO5S/c1-16(2)15-26(19-5-3-18(25)4-6-19)32(28,29)20-7-8-23-21(13-20)22(27)14-24(31-23)17-9-11-30-12-10-17/h3-8,13,16-17,22,24,27H,9-12,14-15H2,1-2H3
Standard InChI Key: ZMTHXMBULDUZHC-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: 463.57 | Molecular Weight (Monoisotopic): 463.1829 | AlogP: 4.29 | #Rotatable Bonds: 6 |
| 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: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.69 | Np Likeness Score: -0.49 |
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):