| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202207
Max Phase: Preclinical
Molecular Formula: C30H22NaO6PS2
Molecular Weight: 574.62
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)Sc1ccccc1C=C2OP(=O)([O-])OC1=Cc2ccccc2Sc2cc(OC)ccc21.[Na+]
Standard InChI: InChI=1S/C30H23O6PS2.Na/c1-33-21-11-13-23-25(15-19-7-3-5-9-27(19)38-29(23)17-21)35-37(31,32)36-26-16-20-8-4-6-10-28(20)39-30-18-22(34-2)12-14-24(26)30;/h3-18H,1-2H3,(H,31,32);/q;+1/p-1
Standard InChI Key: VDFRFZPJNJUVKW-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: 574.62 | Molecular Weight (Monoisotopic): 574.0674 | AlogP: 8.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.22 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.85 | CX Basic pKa: | CX LogP: 6.95 | CX LogD: 4.57 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: 0.12 |
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):