| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265778
Max Phase: Preclinical
Molecular Formula: C16H10ClF6NO2
Molecular Weight: 397.70
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1Cl
Standard InChI: InChI=1S/C16H10ClF6NO2/c17-12-4-2-1-3-11(12)13(25)24-10-7-5-9(6-8-10)14(26,15(18,19)20)16(21,22)23/h1-8,26H,(H,24,25)
Standard InChI Key: IZVBONMVWLTLNT-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: 397.70 | Molecular Weight (Monoisotopic): 397.0304 | AlogP: 4.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.41 | CX Basic pKa: | CX LogP: 4.80 | CX LogD: 4.50 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.29 |
References
| 1. Cheng B, Yuan WE, Su J, Liu Y, Chen J.. (2018) Recent advances in small molecule based cancer immunotherapy., 157 [PMID:30125720] [10.1016/j.ejmech.2018.08.028] |
Source
Source(1):