| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4069875
Max Phase: Preclinical
Molecular Formula: C21H15FN2O2
Molecular Weight: 346.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2cccc(F)c2)c2c(c1N)C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C21H15FN2O2/c1-11-9-16(24-13-6-4-5-12(22)10-13)17-18(19(11)23)21(26)15-8-3-2-7-14(15)20(17)25/h2-10,24H,23H2,1H3
Standard InChI Key: OTAPRFKQDKDOES-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: 346.36 | Molecular Weight (Monoisotopic): 346.1118 | AlogP: 4.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.47 | CX LogP: 6.14 | CX LogD: 6.14 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -0.77 |
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):