| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4208374
Max Phase: Preclinical
Molecular Formula: C27H28N4O4S
Molecular Weight: 504.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(n2)OCCN3c2cc(C3CC3)nc(C3CC3)c2)cc1
Standard InChI: InChI=1S/C27H28N4O4S/c1-36(33,34)21-8-2-17(3-9-21)16-28-26(32)22-10-11-25-27(30-22)35-13-12-31(25)20-14-23(18-4-5-18)29-24(15-20)19-6-7-19/h2-3,8-11,14-15,18-19H,4-7,12-13,16H2,1H3,(H,28,32)
Standard InChI Key: YBBQNUHLUIPHFG-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: 504.61 | Molecular Weight (Monoisotopic): 504.1831 | AlogP: 4.10 | #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: 3.31 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.52 | Np Likeness Score: -1.28 |
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):