General Information of the Compound
| Compound ID |
CP0548425
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| Compound Name |
N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
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| Structure |
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| Formula |
C16H10BrF3N2O3S
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| Molecular Weight |
447.232
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| Canonical SMILES |
FC(F)(F)c1cc(Br)cc(NC(=S)NC(=O)c2ccc3OCOc3c2)c1
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| InChI |
InChI=1S/C16H10BrF3N2O3S/c17-10-4-9(16(18,19)20)5-11(6-10)21-15(26)22-14(23)8-1-2-12-13(3-8)25-7-24-12/h1-6H,7H2,(H2,21,22,23,26)
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| InChIKey |
PEIZZQHVKWDXRU-UHFFFAOYSA-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: PT02908, P2X purinoceptor 4
Protein ID: PT01449, P2X purinoceptor 7