General Information of the Compound
| Compound ID |
CP0925500
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| Compound Name |
(S)-1-(4-[4-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)thiosemicarbazido]-3-nitrobenzenesulfonyl]pyrrolidine-2-carboxylic acid{2-[(2-dimethylaminoethyl)methylamino]ethyl}amide
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| Structure |
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| Formula |
C34H44N8O5S2
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| Molecular Weight |
708.911
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| Canonical SMILES |
CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC2Cc3ccccc3Cc3ccccc32)c([N+](=O)[O-])c1
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| InChI |
InChI=1S/C34H44N8O5S2/c1-39(2)19-20-40(3)18-16-35-33(43)31-13-8-17-41(31)49(46,47)27-14-15-29(32(23-27)42(44)45)37-38-34(48)36-30-22-25-10-5-4-9-24(25)21-26-11-6-7-12-28(26)30/h4-7,9-12,14-15,23,30-31,37H,8,13,16-22H2,1-3H3,(H,35,43)(H2,36,38,48)/t30?,31-/m0/s1
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| InChIKey |
UREJLBKDINLTDV-FLDQDSGZSA-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