| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268986
Max Phase: Preclinical
Molecular Formula: C28H27F6N3O3
Molecular Weight: 567.53
Associated Items:
Representations
Canonical SMILES: O=C(O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
Standard InChI: InChI=1S/C28H27F6N3O3/c29-27(30,31)26(40,28(32,33)34)23-7-5-22(6-8-23)21-3-1-19(2-4-21)16-36-13-14-37(24(18-36)15-25(38)39)17-20-9-11-35-12-10-20/h1-12,24,40H,13-18H2,(H,38,39)
Standard InChI Key: JMAVXVQURYYMGR-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: 567.53 | Molecular Weight (Monoisotopic): 567.1957 | AlogP: 5.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.90 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.65 | CX Basic pKa: 8.21 | CX LogP: 2.08 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.36 | Np Likeness Score: -0.71 |
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):