| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3717743
Max Phase: Preclinical
Molecular Formula: C23H24N4O6
Molecular Weight: 452.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(OCc3noc(C4CC4)n3)ccc1-2
Standard InChI: InChI=1S/C23H24N4O6/c28-23-25-21(32-12-17-11-29-7-8-30-17)10-19-18-4-3-16(9-15(18)5-6-27(19)23)31-13-20-24-22(33-26-20)14-1-2-14/h3-4,9-10,14,17H,1-2,5-8,11-13H2/t17-/m1/s1
Standard InChI Key: UWACCCXIIBRQDS-QGZVFWFLSA-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: Small molecule | 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: 452.47 | Molecular Weight (Monoisotopic): 452.1696 | AlogP: 2.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.73 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.15 |
References
| 1. (2015) Dihydropyrimidinoisoquinolinones and pharmaceutical compositions thereof for the treatment of inflammatory disorders, |
| 2. Chen LH,Zhang Q,Xie X,Nan FJ. (2020) Modulation of the G-Protein-Coupled Receptor 84 (GPR84) by Agonists and Antagonists., 63 (24.0): [PMID:33267584] [10.1021/acs.jmedchem.0c01378] |
Source
Source(2):