| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215628
Max Phase: Preclinical
Molecular Formula: C29H32N4O4S
Molecular Weight: 532.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc3c(n2)CCCN3c2cc(C3CC3)nc(C3CC3)c2)cc1
Standard InChI: InChI=1S/C29H32N4O4S/c1-38(36,37)22-10-8-20(9-11-22)27(17-34)32-29(35)24-12-13-28-23(30-24)3-2-14-33(28)21-15-25(18-4-5-18)31-26(16-21)19-6-7-19/h8-13,15-16,18-19,27,34H,2-7,14,17H2,1H3,(H,32,35)
Standard InChI Key: PUBOAFXWSSAEAN-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: 532.67 | Molecular Weight (Monoisotopic): 532.2144 | AlogP: 4.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.37 | CX LogP: 2.78 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.45 | Np Likeness Score: -1.10 |
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):