| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198225
Max Phase: Preclinical
Molecular Formula: C26H22N6O2
Molecular Weight: 450.50
Associated Items:
Representations
Canonical SMILES: O=C(NCCO)c1ccc(-c2nnc(Cc3c[nH]c4cnccc34)nc2-c2ccccc2)cc1
Standard InChI: InChI=1S/C26H22N6O2/c33-13-12-28-26(34)19-8-6-18(7-9-19)25-24(17-4-2-1-3-5-17)30-23(31-32-25)14-20-15-29-22-16-27-11-10-21(20)22/h1-11,15-16,29,33H,12-14H2,(H,28,34)
Standard InChI Key: PDAVVBWSSUTCIT-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: 450.50 | Molecular Weight (Monoisotopic): 450.1804 | AlogP: 3.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.43 | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -0.80 |
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):