General Information of the Compound
| Compound ID |
CP0812314
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S)-13,25-bis((1H-indol-3-yl)methyl)-31-((S)-4-amino-1-((S)-2-carbamoylpyrrolidin-1-yl)-1,4-dioxobutan-2-ylcarbamoyl)-7,16-bis(3-amino-3-oxopropyl)-22-(4-hydroxybenzyl)-10-((R)-1-hydroxyethyl)-28-isopentyl-4,19-bis(mercaptomethyl)-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 |
C74H100N18O20S2
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| Molecular Weight |
1625.854
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C74H100N18O20S2/c1-36(2)15-20-47(64(102)82-50(23-26-61(99)100)65(103)89-54(31-60(77)98)74(112)92-27-9-14-57(92)63(78)101)83-69(107)52(29-40-32-79-45-12-7-5-10-43(40)45)87-68(106)51(28-39-16-18-42(95)19-17-39)86-72(110)56(35-114)90-66(104)48(21-24-58(75)96)84-70(108)53(30-41-33-80-46-13-8-6-11-44(41)46)88-73(111)62(37(3)93)91-67(105)49(22-25-59(76)97)85-71(109)55(34-113)81-38(4)94/h5-8,10-13,16-19,32-33,36-37,47-57,62,79-80,93,95,113-114H,9,14-15,20-31,34-35H2,1-4H3,(H2,75,96)(H2,76,97)(H2,77,98)(H2,78,101)(H,81,94)(H,82,102)(H,83,107)(H,84,108)(H,85,109)(H,86,110)(H,87,106)(H,88,111)(H,89,103)(H,90,104)(H,91,105)(H,99,100)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,62+/m1/s1
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| InChIKey |
LDZAPQYDEZIPIR-PHQRFOLBSA-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