| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271281
Max Phase: Preclinical
Molecular Formula: C29H33NO5S
Molecular Weight: 507.65
Associated Items:
Representations
Canonical SMILES: CCc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
Standard InChI: InChI=1S/C29H33NO5S/c1-2-21-8-10-24(11-9-21)30(20-22-6-4-3-5-7-22)36(32,33)25-12-13-28-26(18-25)27(31)19-29(35-28)23-14-16-34-17-15-23/h3-13,18,23,27,29,31H,2,14-17,19-20H2,1H3
Standard InChI Key: BOSAVYAEQWNFIP-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: 507.65 | Molecular Weight (Monoisotopic): 507.2079 | AlogP: 5.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -0.44 |
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):