| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203912
Max Phase: Preclinical
Molecular Formula: C27H24N4O2
Molecular Weight: 436.52
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnc(Cc3cn(C)c4ccccc34)nc2-c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C27H24N4O2/c1-31-17-20(23-6-4-5-7-24(23)31)16-25-28-26(18-8-12-21(32-2)13-9-18)27(30-29-25)19-10-14-22(33-3)15-11-19/h4-15,17H,16H2,1-3H3
Standard InChI Key: HZEDRQUSGVLKFS-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: 436.52 | Molecular Weight (Monoisotopic): 436.1899 | AlogP: 5.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.32 | CX LogP: 5.28 | CX LogD: 5.28 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -0.69 |
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):