General Information of the Compound
| Compound ID |
CP0539849
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| Compound Name |
4-[(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoyl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-2-one
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| Formula |
C21H22ClN7O3
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| Molecular Weight |
455.906
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| Canonical SMILES |
Cc1cc(CN2CCN(CC2=O)C(=O)\C=C\c2ccc(Cl)cc2Cn2nnc(C)n2)on1
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| InChI |
InChI=1S/C21H22ClN7O3/c1-14-9-19(32-25-14)12-27-7-8-28(13-21(27)31)20(30)6-4-16-3-5-18(22)10-17(16)11-29-24-15(2)23-26-29/h3-6,9-10H,7-8,11-13H2,1-2H3/b6-4+
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| InChIKey |
NWQHGNZXGUKDCY-GQCTYLIASA-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: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2