| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4081964
Max Phase: Preclinical
Molecular Formula: C21H14ClN2NaO6S
Molecular Weight: 458.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1Cl.[Na+]
Standard InChI: InChI=1S/C21H15ClN2O6S.Na/c1-30-15-8-10(6-7-13(15)22)24-14-9-16(31(27,28)29)19(23)18-17(14)20(25)11-4-2-3-5-12(11)21(18)26;/h2-9,24H,23H2,1H3,(H,27,28,29);/q;+1/p-1
Standard InChI Key: NLUMDBXKFFCVND-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: 458.88 | Molecular Weight (Monoisotopic): 458.0339 | AlogP: 3.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 135.79 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -3.25 | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.31 | Np Likeness Score: -0.55 |
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):