General Information of the Compound
| Compound ID |
CP0904172
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S)-13-((1H-indol-3-yl)methyl)-31-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-7,16-bis(3-amino-3-oxopropyl)-28-(4-aminobutyl)-10-((R)-1-hydroxyethyl)-4,19-bis(2-mercaptopropan-2-yl)-22-(4-methoxybenzyl)-28-methyl-25-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontan-34-oic acid
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| Structure |
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| Formula |
C78H108N18O20S2
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| Molecular Weight |
1681.962
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C78H108N18O20S2/c1-40(97)62(94-67(107)50(25-28-57(80)99)88-73(113)63(76(3,4)117)86-41(2)98)72(112)91-55(36-46-38-84-49-18-12-11-17-48(46)49)70(110)87-51(26-29-58(81)100)68(108)95-64(77(5,6)118)74(114)92-53(34-42-20-23-47(116-8)24-21-42)69(109)89-54(35-43-19-22-44-15-9-10-16-45(44)33-43)71(111)96-78(7,31-13-14-32-79)75(115)93-52(27-30-61(103)104)66(106)90-56(37-59(82)101)65(105)85-39-60(83)102/h9-12,15-24,33,38,40,50-56,62-64,84,97,117-118H,13-14,25-32,34-37,39,79H2,1-8H3,(H2,80,99)(H2,81,100)(H2,82,101)(H2,83,102)(H,85,105)(H,86,98)(H,87,110)(H,88,113)(H,89,109)(H,90,106)(H,91,112)(H,92,114)(H,93,115)(H,94,107)(H,95,108)(H,96,111)(H,103,104)/t40-,50+,51+,52+,53+,54+,55+,56+,62+,63-,64-,78+/m1/s1
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| InChIKey |
JHOKIQJYRKLVGP-OECBGXFDSA-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