General Information of the Compound
| Compound ID |
CP0899618
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| Compound Name |
1-[4-(4-benzhydrylthiosemicarbazido)-3-nitrobenzenesulfonyl]-1H-pyrrole-2-carboxylic acid{2-[(2-dimethylaminoethyl)methylamino]ethyl}amide
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| Structure |
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| Formula |
C32H38N8O5S2
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| Molecular Weight |
678.841
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| Canonical SMILES |
CN(C)CCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(N/N=C(\S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
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| InChI |
InChI=1S/C32H38N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-17,19,23,30,35H,18,20-22H2,1-3H3,(H,33,41)(H2,34,36,46)
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| InChIKey |
WSFHOWFAVMCVBX-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