General Information of the Compound
| Compound ID |
CP0238991
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| Compound Name |
N-(1,3-benzodioxol-5-ylmethyl)-10-(4-bromophenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
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| Structure |
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| Formula |
C21H14BrN5O4S2
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| Molecular Weight |
544.412
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| Canonical SMILES |
Brc1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCc3ccc4OCOc4c3)nc12
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| InChI |
InChI=1S/C21H14BrN5O4S2/c22-13-2-4-14(5-3-13)33(28,29)21-20-24-19(18-15(7-8-32-18)27(20)26-25-21)23-10-12-1-6-16-17(9-12)31-11-30-16/h1-9H,10-11H2,(H,23,24)
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| InChIKey |
YVFSTSJRIZSJNK-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