| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197375
Max Phase: Preclinical
Molecular Formula: C32H26NaO8PS2
Molecular Weight: 634.67
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)Sc1c(OC)cccc1C(OP(=O)([O-])OC1=Cc3ccc(OC)cc3Sc3c(OC)cccc31)=C2.[Na+]
Standard InChI: InChI=1S/C32H27O8PS2.Na/c1-35-21-13-11-19-15-27(23-7-5-9-25(37-3)31(23)42-29(19)17-21)39-41(33,34)40-28-16-20-12-14-22(36-2)18-30(20)43-32-24(28)8-6-10-26(32)38-4;/h5-18H,1-4H3,(H,33,34);/q;+1/p-1
Standard InChI Key: ROISPJLISLVPRS-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: 634.67 | Molecular Weight (Monoisotopic): 634.0885 | AlogP: 8.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.68 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.85 | CX Basic pKa: | CX LogP: 6.63 | CX LogD: 4.26 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.19 | Np Likeness Score: 0.13 |
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):