| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4865638
Max Phase: Preclinical
Molecular Formula: C18H8O8S
Molecular Weight: 384.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2c(oc1=O)c(-c1cccs1)cc1cc(C(=O)O)c(=O)oc12
Standard InChI: InChI=1S/C18H8O8S/c19-15(20)10-5-7-4-8(12-2-1-3-27-12)14-9(13(7)25-17(10)23)6-11(16(21)22)18(24)26-14/h1-6H,(H,19,20)(H,21,22)
Standard InChI Key: WGKUZJVVULIQQP-UHFFFAOYSA-N
Associated Targets(Human)
G-protein coupled receptor 35 2643 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 384.32 | Molecular Weight (Monoisotopic): 383.9940 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 135.02 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.46 | CX Basic pKa: | CX LogP: 2.19 | CX LogD: -4.78 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -0.28 |
References
| 1. Wei L, Hou T, Li J, Zhang X, Zhou H, Wang Z, Cheng J, Xiang K, Wang J, Zhao Y, Liang X.. (2021) Structure-Activity Relationship Studies of Coumarin-like Diacid Derivatives as Human G Protein-Coupled Receptor-35 (hGPR35) Agonists and a Consequent New Design Principle., 64 (5.0): [PMID:33630609] [10.1021/acs.jmedchem.0c01624] |
Source
Source(1):