General Information of the Compound
| Compound ID |
CP0938267
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| Compound Name |
(4S,7S,10S,13S)-10-benzyl-13-((S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-ylcarbamoyl)-7-(4-hydroxybenzyl)-2,5,8,11-tetraoxo-4-(pyridin-3-ylmethyl)-3,6,9,12-tetraazahexadecan-16-oic acid
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| Structure |
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| Formula |
C45H49ClN8O9
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| Molecular Weight |
881.387
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| Canonical SMILES |
CNC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cccnc1)NC(C)=O
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| InChI |
InChI=1S/C45H49ClN8O9/c1-26(55)50-36(21-29-9-6-18-48-24-29)43(61)52-38(20-28-10-13-32(56)14-11-28)45(63)53-37(19-27-7-4-3-5-8-27)44(62)51-34(16-17-40(57)58)42(60)54-39(41(59)47-2)22-30-25-49-35-23-31(46)12-15-33(30)35/h3-15,18,23-25,34,36-39,49,56H,16-17,19-22H2,1-2H3,(H,47,59)(H,50,55)(H,51,62)(H,52,61)(H,53,63)(H,54,60)(H,57,58)/t34-,36-,37-,38-,39-/m0/s1
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| InChIKey |
AUFDWIIYKMGJMK-VNMWMSJCSA-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