| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4080560
Max Phase: Preclinical
Molecular Formula: C22H15FN2O4
Molecular Weight: 390.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2ccc(F)cc2C(=O)O)c2c(c1N)C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C22H15FN2O4/c1-10-8-16(25-15-7-6-11(23)9-14(15)22(28)29)17-18(19(10)24)21(27)13-5-3-2-4-12(13)20(17)26/h2-9,25H,24H2,1H3,(H,28,29)
Standard InChI Key: BULNEEBWYIZDTB-UHFFFAOYSA-N
Associated Targets(Human)
Pyrimidinergic receptor P2Y4 598 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 390.37 | Molecular Weight (Monoisotopic): 390.1016 | AlogP: 3.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.49 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.52 | CX Basic pKa: 2.33 | CX LogP: 5.58 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.61 |
References
| 1. Rafehi M, Malik EM, Neumann A, Abdelrahman A, Hanck T, Namasivayam V, Müller CE, Baqi Y.. (2017) Development of Potent and Selective Antagonists for the UTP-Activated P2Y4 Receptor., 60 (7): [PMID:28306255] [10.1021/acs.jmedchem.7b00030] |
Source
Source(1):