| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325741
Max Phase: Preclinical
Molecular Formula: C27H20Cl3N3O
Molecular Weight: 508.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(Cc3ccccc3)c(Cl)c2c1
Standard InChI: InChI=1S/C27H20Cl3N3O/c1-33-16-31-15-24(33)27(34,18-7-10-20(28)11-8-18)19-9-12-23-21(14-19)25(29)22(26(30)32-23)13-17-5-3-2-4-6-17/h2-12,14-16,34H,13H2,1H3
Standard InChI Key: IGBFRJGBHUMYIT-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: 508.84 | Molecular Weight (Monoisotopic): 507.0672 | AlogP: 6.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.16 | CX Basic pKa: 5.95 | CX LogP: 6.95 | CX LogD: 6.93 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -0.67 |
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):