| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4074456
Max Phase: Preclinical
Molecular Formula: C26H16FN2NaO6S
Molecular Weight: 504.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccc(F)cc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Standard InChI: InChI=1S/C26H17FN2O6S.Na/c27-14-5-9-16(10-6-14)35-17-11-7-15(8-12-17)29-20-13-21(36(32,33)34)24(28)23-22(20)25(30)18-3-1-2-4-19(18)26(23)31;/h1-13,29H,28H2,(H,32,33,34);/q;+1/p-1
Standard InChI Key: XOQOBZQOFBBDPD-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: 504.50 | Molecular Weight (Monoisotopic): 504.0791 | AlogP: 4.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 135.79 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -3.03 | CX Basic pKa: 0.19 | CX LogP: 4.65 | CX LogD: 3.93 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: -0.53 |
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):