General Information of the Compound
| Compound ID |
CP0961757
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((6S,9S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-18-(4-(2-aminoethoxy)benzyl)-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 |
C80H113N19O19S2
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| Molecular Weight |
1709.032
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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](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](CC(N)=O)C(=O)NCCC(N)=O
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| InChI |
InChI=1S/C80H113N19O19S2/c1-42(100)64(97-69(109)54(27-29-60(82)103)91-75(115)65(79(6,7)119)89-44(3)102)74(114)94-58(39-49-41-88-52-19-13-12-18-51(49)52)72(112)90-55(28-30-61(83)104)70(110)98-66(80(8,9)120)76(116)95-56(37-45-22-25-50(26-23-45)118-35-32-81)71(111)92-57(38-46-21-24-47-16-10-11-17-48(47)36-46)73(113)99-78(4,5)77(117)96-53(20-14-15-33-86-43(2)101)68(108)93-59(40-63(85)106)67(107)87-34-31-62(84)105/h10-13,16-19,21-26,36,41-42,53-59,64-66,88,100,119-120H,14-15,20,27-35,37-40,81H2,1-9H3,(H2,82,103)(H2,83,104)(H2,84,105)(H2,85,106)(H,86,101)(H,87,107)(H,89,102)(H,90,112)(H,91,115)(H,92,111)(H,93,108)(H,94,114)(H,95,116)(H,96,117)(H,97,109)(H,98,110)(H,99,113)/t42-,53+,54+,55+,56+,57+,58+,59+,64+,65-,66-/m1/s1
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| InChIKey |
ICCFQVTVIHDEED-VJONPMNFSA-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