| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196560
Max Phase: Preclinical
Molecular Formula: C28H16Cl2NaO4PS2
Molecular Weight: 583.45
Associated Items:
Representations
Canonical SMILES: O=P([O-])(OC1=Cc2ccc(Cl)cc2Sc2ccccc21)OC1=Cc2ccc(Cl)cc2Sc2ccccc21.[Na+]
Standard InChI: InChI=1S/C28H17Cl2O4PS2.Na/c29-19-11-9-17-13-23(21-5-1-3-7-25(21)36-27(17)15-19)33-35(31,32)34-24-14-18-10-12-20(30)16-28(18)37-26-8-4-2-6-22(24)26;/h1-16H,(H,31,32);/q;+1/p-1
Standard InChI Key: ZRLLUNPQUKMBEP-UHFFFAOYSA-M
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: 583.45 | Molecular Weight (Monoisotopic): 581.9683 | AlogP: 9.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.85 | CX Basic pKa: | CX LogP: 8.47 | CX LogD: 6.09 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: -0.05 |
References
| 1. Chen LH, Zhang Q, Xiao YF, Fang YC, Xie X, Nan FJ.. (2022) Phosphodiesters as GPR84 Antagonists for the Treatment of Ulcerative Colitis., 65 (5.0): [PMID:35195005] [10.1021/acs.jmedchem.1c01813] |
Source
Source(1):