General Information of the Compound
| Compound ID |
CP0372443
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| Compound Name |
CHEMBL1213158
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| Formula |
C17H40N2O31P6
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| Molecular Weight |
954.334
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| Canonical SMILES |
O[C@H]1[C@@H](OCCNC(=O)NCCO[C@@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)O)[C@@H]1OP(O)(O)=O
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| InChI |
InChI=1S/C17H40N2O31P6/c20-5-9(11(45-51(25,26)27)7(22)15(49-55(37,38)39)13(5)47-53(31,32)33)43-3-1-18-17(24)19-2-4-44-10-6(21)14(48-54(34,35)36)16(50-56(40,41)42)8(23)12(10)46-52(28,29)30/h5-16,20-23,37-39,55H,1-4H2,(H2,18,19,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,40,41,42)/t5-,6-,7-,8-,9+,10+,11-,12-,13+,14+,15+,16+/m0/s1
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| InChIKey |
VZXIHMMJDSBIEQ-LHSKIUOISA-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: PT05788, Inositol 1,4,5-trisphosphate receptor type 1
Cell-based Assay