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ID: ALA2181938
Max Phase: Preclinical
Molecular Formula: C10H15BN5Na3O9P2
Molecular Weight: 423.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [BH3-][P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C10H17BN5O9P2.3Na/c11-26(19,25-27(20,21)22)23-1-4-6(17)7(18)10(24-4)16-3-15-5-8(12)13-2-14-9(5)16;;;/h2-4,6-7,10,17-18H,1H2,11H3,(H2,12,13,14)(H2,20,21,22);;;/q-1;3*+1/p-2/t4-,6-,7-,10-,26+;;;/m1.../s1
Standard InChI Key: UFAIXLICDVSVFE-VZVAPNFISA-L
Associated Targets(Human)
ENTPD8 Tbio Ectonucleoside triphosphate diphosphohydrolase 8 (96 Activities)
ENTPD3 Tchem Ectonucleoside triphosphate diphosphohydrolase 3 (108 Activities)
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ENTPD2 Tchem Ectonucleoside triphosphate diphosphohydrolase 2 (116 Activities)
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ENTPD1 Tchem Ectonucleoside triphosphate diphosphohydrolase 1 (116 Activities)
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ENPP3 Tchem Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (241 Activities)
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ENPP1 Tchem Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (635 Activities)
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P2RY11 Tchem Purinergic receptor P2Y11 (134 Activities)
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P2RY1 Tchem Purinergic receptor P2Y1 (1327 Activities)
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Associated Targets(non-human)
P2RY1 P2Y purinoceptor 1 (470 Activities)
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PC-12 (7051 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: 423.02 | Molecular Weight (Monoisotopic): 423.0516 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Yelovitch S, Barr HM, Camden J, Weisman GA, Shai E, Varon D, Fischer B.. (2012) Identification of a promising drug candidate for the treatment of type 2 diabetes based on a P2Y(1) receptor agonist., 55 (17): [PMID:22873688] [10.1021/jm3006355] |
| 2. Azran S, Förster D, Danino O, Nadel Y, Reiser G, Fischer B.. (2013) Highly efficient biocompatible neuroprotectants with dual activity as antioxidants and P2Y receptor agonists., 56 (12): [PMID:23751098] [10.1021/jm400197m] |
Source
Source(1):