| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270647
Max Phase: Preclinical
Molecular Formula: C27H24N4O
Molecular Weight: 420.52
Associated Items:
Representations
Canonical SMILES: Cc1cnccc1-c1nc(-c2ccccc2)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2
Standard InChI: InChI=1S/C27H24N4O/c1-16-15-29-12-11-20(16)26-30-23(18-7-5-4-6-8-18)21-9-10-22-17(2)24(32)19(14-28)13-27(22,3)25(21)31-26/h4-8,11-13,15,17,22H,9-10H2,1-3H3/t17-,22-,27-/m1/s1
Standard InChI Key: QSHVHQLBLXMJOK-UKPISFLSSA-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: 420.52 | Molecular Weight (Monoisotopic): 420.1950 | AlogP: 5.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.87 | CX LogP: 6.20 | CX LogD: 6.20 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -0.04 |
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):