| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1672098
Max Phase: Preclinical
Molecular Formula: C20H12BrN2NaO5S
Molecular Weight: 473.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Br)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Standard InChI: InChI=1S/C20H13BrN2O5S.Na/c21-10-4-3-5-11(8-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-6-1-2-7-13(12)20(17)25;/h1-9,23H,22H2,(H,26,27,28);/q;+1/p-1
Standard InChI Key: DUNBUPMREGAXTH-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: 473.30 | Molecular Weight (Monoisotopic): 471.9729 | AlogP: 3.80 | #Rotatable Bonds: 3 |
| 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: -3.15 | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: -0.45 |
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. Fiene A, Baqi Y, Malik EM, Newton P, Li W, Lee SY, Hartland EL, Müller CE.. (2016) Inhibitors for the bacterial ectonucleotidase Lp1NTPDase from Legionella pneumophila., 24 (18): [PMID:27522579] [10.1016/j.bmc.2016.07.027] |
| 3. 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):