| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271967
Max Phase: Preclinical
Molecular Formula: C26H26Cl2F3N3O2
Molecular Weight: 540.41
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CCN(C4COC4)CC3)c1Cl)n2C
Standard InChI: InChI=1S/C26H26Cl2F3N3O2/c1-15-9-16(26(29,30)31)10-23-20(15)11-17(32(23)2)12-21-22(27)4-3-19(24(21)28)25(35)34-7-5-33(6-8-34)18-13-36-14-18/h3-4,9-11,18H,5-8,12-14H2,1-2H3
Standard InChI Key: YOLONXDHSMBQTJ-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: 540.41 | Molecular Weight (Monoisotopic): 539.1354 | AlogP: 5.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.10 | CX LogP: 5.74 | CX LogD: 5.74 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -0.95 |
References
| 1. Pandya VB, Kumar S, Sachchidanand, Sharma R, Desai RC.. (2018) Combating Autoimmune Diseases With Retinoic Acid Receptor-Related Orphan Receptor-γ (RORγ or RORc) Inhibitors: Hits and Misses., 61 (24): [PMID:30010338] [10.1021/acs.jmedchem.8b00588] |
Source
Source(1):