| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205328
Max Phase: Preclinical
Molecular Formula: C25H20N4O2S
Molecular Weight: 440.53
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)cc1
Standard InChI: InChI=1S/C25H20N4O2S/c1-32(30,31)20-13-11-18(12-14-20)24-25(17-7-3-2-4-8-17)29-28-23(27-24)15-19-16-26-22-10-6-5-9-21(19)22/h2-14,16,26H,15H2,1H3
Standard InChI Key: KBKAVVLISAXGDQ-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: 440.53 | Molecular Weight (Monoisotopic): 440.1307 | AlogP: 4.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.04 | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -0.93 |
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):