General Information of the Compound
| Compound ID |
CP0904194
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(2-amino-2-oxoethyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((2S,5S,8S,14S,17S,20R)-8-(4-acetamidobutyl)-1-amino-5-(2-amino-2-oxoethyl)-17-(4-(2-aminoethoxy)benzyl)-21-mercapto-2,11,11,21-tetramethyl-14-(naphthalen-2-ylmethyl)-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazadocosan-20-yl)pentanediamide
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| Structure |
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| Formula |
C79H111N19O19S2
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| Molecular Weight |
1695.005
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(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](CC(N)=O)C(=O)N[C@@H](C)C(N)=O
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| InChI |
InChI=1S/C79H111N19O19S2/c1-40(65(84)105)87-68(108)57(37-60(82)103)91-66(106)52(21-15-16-31-85-42(3)100)95-76(116)77(5,6)98-72(112)55(35-45-22-25-46-17-11-12-18-47(46)33-45)90-69(109)54(34-44-23-26-49(27-24-44)117-32-30-80)93-75(115)64(79(9,10)119)97-67(107)53(28-29-59(81)102)89-70(110)56(36-48-39-86-51-20-14-13-19-50(48)51)92-73(113)62(41(2)99)96-71(111)58(38-61(83)104)94-74(114)63(78(7,8)118)88-43(4)101/h11-14,17-20,22-27,33,39-41,52-58,62-64,86,99,118-119H,15-16,21,28-32,34-38,80H2,1-10H3,(H2,81,102)(H2,82,103)(H2,83,104)(H2,84,105)(H,85,100)(H,87,108)(H,88,101)(H,89,110)(H,90,109)(H,91,106)(H,92,113)(H,93,115)(H,94,114)(H,95,116)(H,96,111)(H,97,107)(H,98,112)/t40-,41+,52-,53-,54-,55-,56-,57-,58-,62-,63+,64+/m0/s1
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| InChIKey |
CZTFGIODFRAZFC-WHLYNDGMSA-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