General Information of the Compound
| Compound ID |
CP0953905
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-5,8-bis((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((3S,6S,9S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-18-(4-(2-aminoethoxy)benzyl)-3-carbamoyl-22-mercapto-12,12,22-trimethyl-15-(naphthalen-2-ylmethyl)-1,5,8,11,14,17,20-heptaoxo-4,7,10,13,16,19-hexaazatricosan-21-yl)pentanediamide
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| Structure |
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| Formula |
C80H113N19O20S2
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| Molecular Weight |
1725.031
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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](NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C80H113N19O20S2/c1-40(100)62(96-74(115)63(41(2)101)97-76(117)64(79(7,8)120)88-43(4)103)73(114)93-57(36-48-39-87-51-20-14-13-19-50(48)51)70(111)89-53(28-29-59(82)104)68(109)98-65(80(9,10)121)75(116)94-55(34-44-23-26-49(27-24-44)119-32-30-81)69(110)91-56(35-45-22-25-46-17-11-12-18-47(46)33-45)72(113)99-78(5,6)77(118)95-52(21-15-16-31-86-42(3)102)67(108)92-58(38-61(84)106)71(112)90-54(66(85)107)37-60(83)105/h11-14,17-20,22-27,33,39-41,52-58,62-65,87,100-101,120-121H,15-16,21,28-32,34-38,81H2,1-10H3,(H2,82,104)(H2,83,105)(H2,84,106)(H2,85,107)(H,86,102)(H,88,103)(H,89,111)(H,90,112)(H,91,110)(H,92,108)(H,93,114)(H,94,116)(H,95,118)(H,96,115)(H,97,117)(H,98,109)(H,99,113)/t40-,41-,52+,53+,54+,55+,56+,57+,58+,62+,63+,64-,65-/m1/s1
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| InChIKey |
OMBOOCVJJLHGLC-CVAJVJOSSA-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