General Information of the Compound
| Compound ID |
CP0877953
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| Compound Name |
(3R,6S,9S,12R,15S)-9-(4-aminobutyl)-12-benzyl-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-19-nitro-5,8,11,14,17-pentaoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1,4,7,10,13,16-benzothiapentazacyclononadecine-3-carboxamide
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| Structure |
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| Formula |
C42H47N11O8S
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| Molecular Weight |
865.974
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| Canonical SMILES |
NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C42H47N11O8S/c43-15-7-6-12-31-39(56)51-33(17-25-20-46-30-11-5-4-10-28(25)30)41(58)52-35(37(44)54)22-62-36-14-13-27(53(60)61)19-29(36)38(55)49-34(18-26-21-45-23-47-26)42(59)50-32(40(57)48-31)16-24-8-2-1-3-9-24/h1-5,8-11,13-14,19-21,23,31-35,46H,6-7,12,15-18,22,43H2,(H2,44,54)(H,45,47)(H,48,57)(H,49,55)(H,50,59)(H,51,56)(H,52,58)/t31-,32+,33-,34-,35-/m0/s1
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| InChIKey |
LDKUMOZOKQFMMO-XJZSZEIDSA-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