General Information of the Compound
| Compound ID |
CP0894440
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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)-16-(3-amino-3-oxopropyl)-28-(4-aminobutyl)-22-(4-(2-aminoethoxy)benzyl)-7,10-bis((R)-1-hydroxyethyl)-4,19-bis(2-mercaptopropan-2-yl)-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 |
C78H110N18O20S2
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| Molecular Weight |
1683.978
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| Canonical SMILES |
CC(=O)N[C@H](C(=O)N[C@H](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](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)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)C(C)(C)S)[C@@H](C)O)[C@@H](C)O)C(C)(C)S
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| InChI |
InChI=1S/C78H110N18O20S2/c1-40(97)61(93-72(112)62(41(2)98)94-74(114)63(76(4,5)117)86-42(3)99)71(111)90-55(36-47-38-84-50-18-12-11-17-49(47)50)69(109)87-51(25-27-57(81)100)67(107)95-64(77(6,7)118)73(113)91-53(34-43-20-23-48(24-21-43)116-32-31-80)68(108)88-54(35-44-19-22-45-15-9-10-16-46(45)33-44)70(110)96-78(8,29-13-14-30-79)75(115)92-52(26-28-60(103)104)66(106)89-56(37-58(82)101)65(105)85-39-59(83)102/h9-12,15-24,33,38,40-41,51-56,61-64,84,97-98,117-118H,13-14,25-32,34-37,39,79-80H2,1-8H3,(H2,81,100)(H2,82,101)(H2,83,102)(H,85,105)(H,86,99)(H,87,109)(H,88,108)(H,89,106)(H,90,111)(H,91,113)(H,92,115)(H,93,112)(H,94,114)(H,95,107)(H,96,110)(H,103,104)/t40-,41-,51+,52+,53+,54+,55+,56+,61+,62+,63-,64-,78+/m1/s1
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| InChIKey |
KILLKGATCRYNTO-JQMUVPKFSA-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