| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3715918
Max Phase: Preclinical
Molecular Formula: C24H30N2O6
Molecular Weight: 442.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(COCC3CCOCC3)ccc1-2
Standard InChI: InChI=1S/C24H30N2O6/c27-24-25-23(32-16-20-15-29-9-10-31-20)12-22-21-2-1-18(11-19(21)3-6-26(22)24)14-30-13-17-4-7-28-8-5-17/h1-2,11-12,17,20H,3-10,13-16H2/t20-/m0/s1
Standard InChI Key: FDBUJVHYUALRBC-FQEVSTJZSA-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: 442.51 | Molecular Weight (Monoisotopic): 442.2104 | AlogP: 2.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.04 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.65 | Np Likeness Score: -0.65 |
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):