| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205576
Max Phase: Preclinical
Molecular Formula: C25H20N6O
Molecular Weight: 420.48
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1ccc(-c2nnc(Cc3c[nH]c4ccncc34)nc2-c2ccccc2)cc1
Standard InChI: InChI=1S/C25H20N6O/c1-26-25(32)18-9-7-17(8-10-18)24-23(16-5-3-2-4-6-16)29-22(30-31-24)13-19-14-28-21-11-12-27-15-20(19)21/h2-12,14-15,28H,13H2,1H3,(H,26,32)
Standard InChI Key: LLJZAGUOSMKMQO-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: 420.48 | Molecular Weight (Monoisotopic): 420.1699 | AlogP: 4.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.09 | CX LogP: 3.21 | CX LogD: 2.61 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -0.91 |
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):