General Information of the Compound
| Compound ID |
CP0511870
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| Compound Name |
(E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)methyl)phenyl)-1-(4-((3-methylisoxazol-5-yl)methyl)piperazin-1-yl)prop-2-en-1-one
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| Structure |
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| Formula |
C21H24ClN7O2
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| Molecular Weight |
441.923
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| Canonical SMILES |
Cc1cc(CN2CCN(CC2)C(=O)\C=C\c2ccc(Cl)cc2Cn2nnc(C)n2)on1
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| InChI |
InChI=1S/C21H24ClN7O2/c1-15-11-20(31-25-15)14-27-7-9-28(10-8-27)21(30)6-4-17-3-5-19(22)12-18(17)13-29-24-16(2)23-26-29/h3-6,11-12H,7-10,13-14H2,1-2H3/b6-4+
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| InChIKey |
BJJYSFTWLXASEO-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