| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA131271
Max Phase: Preclinical
Molecular Formula: C23H12Cl2N6Na2O8S2
Molecular Weight: 637.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
Standard InChI: InChI=1S/C23H14Cl2N6O8S2.2Na/c24-21-29-22(25)31-23(30-21)28-12-6-5-9(7-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33;;/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31);;/q;2*+1/p-2
Standard InChI Key: PBDJUADDYHDIFK-UHFFFAOYSA-L
Associated Targets(Human)
Purinergic receptor P2Y1 1327 Activities
Purinergic receptor P2Y12 2369 Activities
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Associated Targets(non-human)
P2X purinoceptor 1 52 Activities
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P2X purinoceptor 2 106 Activities
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P2X purinoceptor 4 106 Activities
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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: 637.44 | Molecular Weight (Monoisotopic): 635.9692 | AlogP: 3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 231.63 | Molecular Species: ACID | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -4.07 | CX Basic pKa: 0.26 | CX LogP: 1.73 | CX LogD: 0.91 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.13 | Np Likeness Score: -0.51 |
References
| 1. Jacobson KA, Jarvis MF, Williams M.. (2002) Purine and pyrimidine (P2) receptors as drug targets., 45 (19): [PMID:12213051] [10.1021/jm020046y] |
| 2. Baqi Y, Atzler K, Köse M, Glänzel M, Müller CE.. (2009) High-affinity, non-nucleotide-derived competitive antagonists of platelet P2Y12 receptors., 52 (12): [PMID:19463000] [10.1021/jm9003297] |
| 3. 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] |
| 4. 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] |
Source
Source(1):