General Information of the Compound
| Compound ID |
CP0894685
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| Compound Name |
(S)-1-[4-(4-benzhydrylthiosemicarbazido)-3-nitrobenzenesulfonyl]pyrrolidine-2-carboxylic acid{2-[(3-dimethylaminopropyl)methylamino]ethyl}amide
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| Structure |
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| Formula |
C33H44N8O5S2
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| Molecular Weight |
696.9
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| Canonical SMILES |
CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(N/N=C(\S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
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| InChI |
InChI=1S/C33H44N8O5S2/c1-38(2)20-11-21-39(3)23-19-34-32(42)29-16-10-22-40(29)48(45,46)27-17-18-28(30(24-27)41(43)44)36-37-33(47)35-31(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-18,24,29,31,36H,10-11,16,19-23H2,1-3H3,(H,34,42)(H2,35,37,47)/t29-/m0/s1
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| InChIKey |
NCQYCLWXZYBTGA-LJAQVGFWSA-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