| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206204
Max Phase: Preclinical
Molecular Formula: C21H15N7
Molecular Weight: 365.40
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nnc(Cc3c[nH]c4cnccc34)nc2-c2ccnnc2)cc1
Standard InChI: InChI=1S/C21H15N7/c1-2-4-14(5-3-1)21-20(15-6-9-24-25-12-15)26-19(27-28-21)10-16-11-23-18-13-22-8-7-17(16)18/h1-9,11-13,23H,10H2
Standard InChI Key: YHWYGWCSKLMEGM-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: 365.40 | Molecular Weight (Monoisotopic): 365.1389 | AlogP: 3.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.43 | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -0.76 |
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):