| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4209300
Max Phase: Preclinical
Molecular Formula: C32H36N4O5S
Molecular Weight: 588.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(S(=O)(=O)CC)ccc1CNC(=O)c1ccc2c(n1)CCCN2c1cc(C2CC2)nc(C2CC2)c1
Standard InChI: InChI=1S/C32H36N4O5S/c1-3-41-32(38)25-18-24(42(39,40)4-2)12-11-22(25)19-33-31(37)27-13-14-30-26(34-27)6-5-15-36(30)23-16-28(20-7-8-20)35-29(17-23)21-9-10-21/h11-14,16-18,20-21H,3-10,15,19H2,1-2H3,(H,33,37)
Standard InChI Key: RAPNEADFZQJAOG-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: 588.73 | Molecular Weight (Monoisotopic): 588.2406 | AlogP: 5.22 | #Rotatable Bonds: 10 |
| Polar Surface Area: 118.56 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.37 | CX LogP: 4.28 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.32 | Np Likeness Score: -1.37 |
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):