| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270326
Max Phase: Preclinical
Molecular Formula: C28H29F2N3O4S
Molecular Weight: 541.62
Associated Items:
Representations
Canonical SMILES: CCn1c(C(C)(C)Oc2ccc(F)cc2F)nc2cc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)ccc21
Standard InChI: InChI=1S/C28H29F2N3O4S/c1-5-33-24-13-10-20(31-26(34)15-18-7-11-21(12-8-18)38(35,36)6-2)17-23(24)32-27(33)28(3,4)37-25-14-9-19(29)16-22(25)30/h7-14,16-17H,5-6,15H2,1-4H3,(H,31,34)
Standard InChI Key: IAZRVFPMAFIHED-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor ROR-gamma 8495 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 541.62 | Molecular Weight (Monoisotopic): 541.1847 | AlogP: 5.62 | #Rotatable Bonds: 9 |
| Polar Surface Area: 90.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.45 | CX Basic pKa: 4.21 | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.30 | Np Likeness Score: -1.86 |
References
| 1. Pandya VB, Kumar S, Sachchidanand, Sharma R, Desai RC.. (2018) Combating Autoimmune Diseases With Retinoic Acid Receptor-Related Orphan Receptor-γ (RORγ or RORc) Inhibitors: Hits and Misses., 61 (24): [PMID:30010338] [10.1021/acs.jmedchem.8b00588] |
Source
Source(1):