| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325743
Max Phase: Preclinical
Molecular Formula: C32H21F3N8O
Molecular Weight: 590.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(C#N)c(Cc3ccc(-n4cccn4)cc3)c(C#N)c2c1
Standard InChI: InChI=1S/C32H21F3N8O/c1-42-19-38-18-30(42)31(44,22-6-10-29(39-17-22)32(33,34)35)21-5-9-27-25(14-21)26(15-36)24(28(16-37)41-27)13-20-3-7-23(8-4-20)43-12-2-11-40-43/h2-12,14,17-19,44H,13H2,1H3
Standard InChI Key: WHRLSFGQEUBSBY-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: 590.57 | Molecular Weight (Monoisotopic): 590.1790 | AlogP: 5.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 129.23 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 5.95 | CX LogP: 5.14 | CX LogD: 5.13 |
| Aromatic Rings: 6 | Heavy Atoms: 44 | QED Weighted: 0.28 | Np Likeness Score: -1.46 |
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):