| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325742
Max Phase: Preclinical
Molecular Formula: C25H16Cl3N3OS
Molecular Weight: 512.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC(c1ccncc1)(c1ccc2nc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2c1)c1cncs1
Standard InChI: InChI=1S/C25H16Cl3N3OS/c26-18-4-1-15(2-5-18)11-20-23(27)19-12-17(3-6-21(19)31-24(20)28)25(32,22-13-30-14-33-22)16-7-9-29-10-8-16/h1-10,12-14,32H,11H2
Standard InChI Key: IHLATMKKENEVMM-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: 512.85 | Molecular Weight (Monoisotopic): 511.0080 | AlogP: 6.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.79 | CX Basic pKa: 4.96 | CX LogP: 6.49 | CX LogD: 6.49 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: -0.75 |
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] |
Source
Source(1):