| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267483
Max Phase: Preclinical
Molecular Formula: C31H28FN3O3S
Molecular Weight: 541.65
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3cccc(F)c3)cc2)cc1
Standard InChI: InChI=1S/C31H28FN3O3S/c1-3-39(37,38)27-14-8-22(9-15-27)19-30(36)33-26-12-10-24(11-13-26)31-34-28-16-7-21(2)17-29(28)35(31)20-23-5-4-6-25(32)18-23/h4-18H,3,19-20H2,1-2H3,(H,33,36)
Standard InChI Key: APTUJQTYLSYBGM-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: 541.65 | Molecular Weight (Monoisotopic): 541.1835 | AlogP: 6.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.62 | CX Basic pKa: 4.93 | CX LogP: 6.31 | CX LogD: 6.31 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.25 | Np Likeness Score: -2.06 |
References
| 1. Wu X, Shen H, Zhang Y, Wang C, Li Q, Zhang C, Zhuang X, Li C, Shi Y, Xing Y, Xiang Q, Xu J, Wu D, Liu J, Xu Y.. (2021) Discovery and Characterization of Benzimidazole Derivative XY123 as a Potent, Selective, and Orally Available RORγ Inverse Agonist., 64 (12.0): [PMID:34121397] [10.1021/acs.jmedchem.1c00763] |
Source
Source(1):