| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207339
Max Phase: Preclinical
Molecular Formula: C27H22N6O2
Molecular Weight: 462.51
Associated Items:
Representations
Canonical SMILES: NC(=O)CNC(=O)c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
Standard InChI: InChI=1S/C27H22N6O2/c28-23(34)16-30-27(35)19-12-10-18(11-13-19)26-25(17-6-2-1-3-7-17)31-24(32-33-26)14-20-15-29-22-9-5-4-8-21(20)22/h1-13,15,29H,14,16H2,(H2,28,34)(H,30,35)
Standard InChI Key: QMWHXDQVFJCANR-UHFFFAOYSA-N
Associated Targets(Human)
G-protein coupled receptor 84 1284 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: 462.51 | Molecular Weight (Monoisotopic): 462.1804 | AlogP: 3.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 126.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.09 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: -0.94 |
References
| 1. Mahindra A, Jenkins L, Marsango S, Huggett M, Huggett M, Robinson L, Gillespie J, Rajamanickam M, Morrison A, McElroy S, Tikhonova IG, Milligan G, Jamieson AG.. (2022) Investigating the Structure-Activity Relationship of 1,2,4-Triazine G-Protein-Coupled Receptor 84 (GPR84) Antagonists., 65 (16.0): [PMID:35948061] [10.1021/acs.jmedchem.2c00804] |
Source
Source(1):