| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1671996
Max Phase: Preclinical
Molecular Formula: C22H17N2NaO7S
Molecular Weight: 454.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc(OC)c1.[Na+]
Standard InChI: InChI=1S/C22H18N2O7S.Na/c1-30-12-7-11(8-13(9-12)31-2)24-16-10-17(32(27,28)29)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1
Standard InChI Key: UVDQUKJEPREIOX-UHFFFAOYSA-M
Associated Targets(Human)
Pyrimidinergic receptor P2Y4 598 Activities
Associated Targets(non-human)
P2X purinoceptor 2 106 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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P2X purinoceptor 4 106 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 454.46 | Molecular Weight (Monoisotopic): 454.0835 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 145.02 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -3.14 | CX Basic pKa: | CX LogP: 2.34 | CX LogD: 1.97 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -0.28 |
References
| 1. Baqi Y, Hausmann R, Rosefort C, Rettinger J, Schmalzing G, Müller CE.. (2011) Discovery of potent competitive antagonists and positive modulators of the P2X2 receptor., 54 (3): [PMID:21207957] [10.1021/jm1012193] |
| 2. 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):