General Information of the Compound
| Compound ID |
CP0894363
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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)-7,16-bis(3-amino-3-oxopropyl)-22-(4-hydroxybenzyl)-10-((R)-1-hydroxyethyl)-28-isobutyl-4,19-bis(mercaptomethyl)-28-methyl-25-(naphthalen-1-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 |
C73H97N17O20S2
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| Molecular Weight |
1596.812
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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](Cc1cccc2ccccc12)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C73H97N17O20S2/c1-36(2)31-73(5,72(110)88-49(23-26-60(98)99)64(102)85-53(30-58(76)96)62(100)79-33-59(77)97)90-70(108)52(28-41-13-10-12-40-11-6-7-14-44(40)41)84-66(104)50(27-39-17-19-43(93)20-18-39)83-69(107)55(35-112)87-63(101)47(21-24-56(74)94)81-67(105)51(29-42-32-78-46-16-9-8-15-45(42)46)86-71(109)61(37(3)91)89-65(103)48(22-25-57(75)95)82-68(106)54(34-111)80-38(4)92/h6-20,32,36-37,47-55,61,78,91,93,111-112H,21-31,33-35H2,1-5H3,(H2,74,94)(H2,75,95)(H2,76,96)(H2,77,97)(H,79,100)(H,80,92)(H,81,105)(H,82,106)(H,83,107)(H,84,104)(H,85,102)(H,86,109)(H,87,101)(H,88,110)(H,89,103)(H,90,108)(H,98,99)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,55+,61+,73+/m1/s1
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| InChIKey |
NRMCTKAPOMRSHA-IBNYQJFYSA-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