| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4872368
Max Phase: Preclinical
Molecular Formula: C16H9FO5
Molecular Weight: 300.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2cc(-c3ccc(F)cc3)c(O)cc2oc1=O
Standard InChI: InChI=1S/C16H9FO5/c17-10-3-1-8(2-4-10)11-5-9-6-12(15(19)20)16(21)22-14(9)7-13(11)18/h1-7,18H,(H,19,20)
Standard InChI Key: NWKGUHAIQYHIIB-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: 300.24 | Molecular Weight (Monoisotopic): 300.0434 | AlogP: 3.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.74 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.90 | CX Basic pKa: | CX LogP: 2.86 | CX LogD: -0.89 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.71 | 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):