| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206221
Max Phase: Preclinical
Molecular Formula: C24H16Br2N4
Molecular Weight: 520.23
Associated Items:
Representations
Canonical SMILES: Brc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C24H16Br2N4/c25-18-9-5-15(6-10-18)23-24(16-7-11-19(26)12-8-16)30-29-22(28-23)13-17-14-27-21-4-2-1-3-20(17)21/h1-12,14,27H,13H2
Standard InChI Key: FQJRYMIUVRQYON-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: 520.23 | Molecular Weight (Monoisotopic): 517.9742 | AlogP: 6.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.16 | CX LogP: 6.98 | CX LogD: 6.98 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: -0.68 |
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):