| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4078095
Max Phase: Preclinical
Molecular Formula: C22H17N2NaO5S
Molecular Weight: 422.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
Standard InChI: InChI=1S/C22H18N2O5S.Na/c1-2-12-7-9-13(10-8-12)24-16-11-17(30(27,28)29)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26;/h3-11,24H,2,23H2,1H3,(H,27,28,29);/q;+1/p-1
Standard InChI Key: YVHDJHNZRMXXKV-UHFFFAOYSA-M
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: 422.46 | Molecular Weight (Monoisotopic): 422.0936 | AlogP: 3.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 126.56 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.90 | CX Basic pKa: 0.12 | CX LogP: 3.97 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: -0.39 |
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):