| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878047
Max Phase: Preclinical
Molecular Formula: C17H12O6
Molecular Weight: 312.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc3cc(C(=O)O)c(=O)oc3cc2O)c1
Standard InChI: InChI=1S/C17H12O6/c1-22-11-4-2-3-9(5-11)12-6-10-7-13(16(19)20)17(21)23-15(10)8-14(12)18/h2-8,18H,1H3,(H,19,20)
Standard InChI Key: QFVBNIUEKPUFNS-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: 312.28 | Molecular Weight (Monoisotopic): 312.0634 | AlogP: 2.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.97 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.89 | CX Basic pKa: | CX LogP: 2.56 | CX LogD: -1.21 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: 0.16 |
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):