General Information of the Compound
| Compound ID |
CP0847759
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| Compound Name |
(S)-1-(4-{4-bis-(2-chloro-phenyl)methyl]thiosemicarbazido)-3-nitrobenzenesulfonyl]pyrrolidine-2-carboxylic acid{2-[(2-dimethylaminoethyl)methylamino]ethyl}amide
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| Structure |
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| Formula |
C32H40Cl2N8O5S2
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| Molecular Weight |
751.763
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| Canonical SMILES |
CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(N/N=C(\S)NC(c2ccccc2Cl)c2ccccc2Cl)c([N+](=O)[O-])c1
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| InChI |
InChI=1S/C32H40Cl2N8O5S2/c1-39(2)19-20-40(3)18-16-35-31(43)28-13-8-17-41(28)49(46,47)22-14-15-27(29(21-22)42(44)45)37-38-32(48)36-30(23-9-4-6-11-25(23)33)24-10-5-7-12-26(24)34/h4-7,9-12,14-15,21,28,30,37H,8,13,16-20H2,1-3H3,(H,35,43)(H2,36,38,48)/t28-/m0/s1
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| InChIKey |
IAAWHIZCNPKLFR-NDEPHWFRSA-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