| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4207784
Max Phase: Preclinical
Molecular Formula: C28H29N3O4S
Molecular Weight: 503.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCCC3c2cc(C3CC3)nc(C3CC3)c2)nc1
Standard InChI: InChI=1S/C28H29N3O4S/c1-36(33,34)22-8-7-21(29-16-22)15-30-28(32)19-6-9-24-23(10-11-35-27(24)14-19)20-12-25(17-2-3-17)31-26(13-20)18-4-5-18/h6-9,12-14,16-18,23H,2-5,10-11,15H2,1H3,(H,30,32)
Standard InChI Key: BXLUGQBRPVIKGW-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: 503.62 | Molecular Weight (Monoisotopic): 503.1879 | AlogP: 4.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.69 | CX LogP: 2.83 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.51 | Np Likeness Score: -0.89 |
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):