General Information of the Compound
| Compound ID |
CP0529626
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| Compound Name |
CHEMBL2386495
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| Formula |
C11H16BCl3N5O11P3
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| Molecular Weight |
604.366
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| Canonical SMILES |
B[P@@](=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(Cl)nc12)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
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| InChI |
InChI=1S/C11H16BCl3N5O11P3/c12-34(28,31-33(26,27)11(14,15)32(23,24)25)29-1-3-5(21)6(22)9(30-3)20-2-17-4-7(16)18-10(13)19-8(4)20/h2-3,5-6,9,21-22H,1,12H2,(H,26,27)(H2,16,18,19)(H2,23,24,25)/t3-,5-,6-,9-,34-/m1/s1
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| InChIKey |
MSFBRNPFFXUBCS-JKIFHMNBSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01877, P2Y purinoceptor 1
Protein ID: PT03558, P2Y purinoceptor 11