General Information of the Compound
| Compound ID |
CP0535097
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| Compound Name |
13-butyl-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
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| Formula |
C31H40ClN3O4S2
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| Molecular Weight |
618.265
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| Canonical SMILES |
Cl.CCCCc1cc2CCN(CC(=C)CN(CCc(c1)n2)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
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| InChI |
InChI=1S/C31H39N3O4S2.ClH/c1-5-6-7-27-20-28-16-18-33(39(35,36)30-12-8-24(2)9-13-30)22-26(4)23-34(19-17-29(21-27)32-28)40(37,38)31-14-10-25(3)11-15-31;/h8-15,20-21H,4-7,16-19,22-23H2,1-3H3;1H
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| InChIKey |
ZGIALFWYYRKJAO-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