General Information of the Compound
| Compound ID |
CP0178522
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| Compound Name |
CHEBI:34946
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| Structure |
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| Formula |
C29H20ClN7O11S3
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| Molecular Weight |
774.171
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| Canonical SMILES |
Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c(c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O
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| InChI |
InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
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| InChIKey |
JQYMGXZJTCOARG-UHFFFAOYSA-N
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| CAS |
12236-82-7
12237-92-2
26763-68-8
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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: PT01953, Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Protein ID: PT03249, Ectonucleotide pyrophosphatase/phosphodiesterase family member 3