| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215100
Max Phase: Preclinical
Molecular Formula: C27H27FN4O4S
Molecular Weight: 522.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(n2)OCCN3c2cc(C3CC3)nc(C3CC3)c2)c(F)c1
Standard InChI: InChI=1S/C27H27FN4O4S/c1-37(34,35)20-7-6-18(21(28)14-20)15-29-26(33)22-8-9-25-27(31-22)36-11-10-32(25)19-12-23(16-2-3-16)30-24(13-19)17-4-5-17/h6-9,12-14,16-17H,2-5,10-11,15H2,1H3,(H,29,33)
Standard InChI Key: JUOAPBWFBFFGCH-UHFFFAOYSA-N
Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 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: 522.60 | Molecular Weight (Monoisotopic): 522.1737 | AlogP: 4.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.32 | CX LogP: 3.46 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: -1.55 |
References
| 1. Kargbo RB.. (2018) ROR(GMMA)T Modulating Activity for the Treatment of Cancers., 9 (7): [PMID:30034583] [10.1021/acsmedchemlett.8b00216] |
Source
Source(1):