| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4063381
Max Phase: Preclinical
Molecular Formula: C32H37FN4S
Molecular Weight: 528.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1
Standard InChI: InChI=1S/C32H37FN4S/c33-28-15-9-14-27(20-28)22-31-34-23-29(35-31)16-7-8-18-36-24-30(21-26-12-5-2-6-13-26)37(32(36)38)19-17-25-10-3-1-4-11-25/h1-6,9-15,20,29-30H,7-8,16-19,21-24H2,(H,34,35)/t29-,30-/m0/s1
Standard InChI Key: YABDGLYIQKEODM-KYJUHHDHSA-N
Associated Targets(Human)
Nuclear receptor ROR-alpha 562 Activities
Associated Targets(non-human)
Nuclear receptor ROR-beta 15 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nuclear receptor ROR-gamma 89407 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 528.74 | Molecular Weight (Monoisotopic): 528.2723 | AlogP: 5.67 | #Rotatable Bonds: 12 |
| Polar Surface Area: 30.87 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.80 | CX LogP: 6.59 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: -0.48 |
References
| 1. Nefzi A, Marconi GD, Ortiz MA, Davis JC, Piedrafita FJ.. (2017) Synthesis of dihydroimidazole tethered imidazolinethiones and their activity as novel antagonists of the nuclear retinoic acid receptor-related orphan receptors (RORs)., 27 (7): [PMID:28242276] [10.1016/j.bmcl.2017.02.014] |
Source
Source(1):