| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3358455
Max Phase: Preclinical
Molecular Formula: C27H23ClF3N5O2S
Molecular Weight: 574.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc2ccc(C(O)(c3sc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C27H23ClF3N5O2S/c1-14-24(39-15(2)33-14)26(37,22-13-32-35-36(22)3)18-9-10-21-19(12-18)23(28)20(25(34-21)38-4)11-16-5-7-17(8-6-16)27(29,30)31/h5-10,12-13,37H,11H2,1-4H3
Standard InChI Key: XWZQGKUMJPPPFZ-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: Small molecule | 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: 574.03 | Molecular Weight (Monoisotopic): 573.1213 | AlogP: 5.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.95 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 2.82 | CX LogP: 5.82 | CX LogD: 5.82 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.27 | Np Likeness Score: -1.09 |
References
| 1. Abdel-Magid AF.. (2014) RORγt Modulators Are Potentially Useful for the Treatment of the Immune-Mediated Inflammatory Diseases., 5 (8): [PMID:25147600] [10.1021/ml500219t] |
| 2. (2016) Methylene linked quinolinyl modulators of RORγt, |
Source
Source(2):