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ID: ALA1672105
Max Phase: Preclinical
Molecular Formula: C23H13Cl2N6NaO5S
Molecular Weight: 557.38
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): PSB-10211
Synonyms from Alternative Forms(1):
Canonical SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Standard InChI: InChI=1S/C23H14Cl2N6O5S.Na/c24-21-29-22(25)31-23(30-21)28-11-5-3-4-10(8-11)27-14-9-15(37(34,35)36)18(26)17-16(14)19(32)12-6-1-2-7-13(12)20(17)33;/h1-9,27H,26H2,(H,34,35,36)(H,28,29,30,31);/q;+1/p-1
Standard InChI Key: FZKKCSCTZRPZIE-UHFFFAOYSA-M
Associated Targets(Human)
Purinergic receptor P2Y2 1109 Activities
Pyrimidinergic receptor P2Y4 598 Activities
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Pyrimidinergic receptor P2Y6 717 Activities
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Purinergic receptor P2Y12 2369 Activities
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Associated Targets(non-human)
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: 557.38 | Molecular Weight (Monoisotopic): 556.0123 | AlogP: 4.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 177.26 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -3.09 | CX Basic pKa: | CX LogP: 4.73 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.18 | Np Likeness Score: -0.56 |
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] |
Source
Source(1):