| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871203
Max Phase: Preclinical
Molecular Formula: C21H12O9
Molecular Weight: 408.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1c2oc(=O)c(C(=O)O)cc2cc2cc(C(=O)O)c(=O)oc12
Standard InChI: InChI=1S/C21H12O9/c1-28-14-5-3-2-4-11(14)15-16-9(7-12(18(22)23)20(26)29-16)6-10-8-13(19(24)25)21(27)30-17(10)15/h2-8H,1H3,(H,22,23)(H,24,25)
Standard InChI Key: RNKSIGKORGPGKZ-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: 408.32 | Molecular Weight (Monoisotopic): 408.0481 | AlogP: 2.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 144.25 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.42 | CX Basic pKa: | CX LogP: 2.26 | CX LogD: -4.73 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: 0.08 |
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):