General Information of the Compound
| Compound ID |
CP0872673
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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)-28-(3-aminopropyl)-22-(4-hydroxybenzyl)-10-((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 |
C76H104N18O20S2
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| Molecular Weight |
1653.908
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| Canonical SMILES |
CC(=O)N[C@H](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](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCN)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(C)(C)S
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| InChI |
InChI=1S/C76H104N18O20S2/c1-38(95)60(92-65(106)48(23-26-55(78)98)86-71(112)61(74(3,4)115)84-39(2)96)70(111)89-53(34-44-36-82-47-16-11-10-15-46(44)47)68(109)85-49(24-27-56(79)99)66(107)93-62(75(5,6)116)72(113)90-51(32-40-18-21-45(97)22-19-40)67(108)87-52(33-41-17-20-42-13-8-9-14-43(42)31-41)69(110)94-76(7,29-12-30-77)73(114)91-50(25-28-59(102)103)64(105)88-54(35-57(80)100)63(104)83-37-58(81)101/h8-11,13-22,31,36,38,48-54,60-62,82,95,97,115-116H,12,23-30,32-35,37,77H2,1-7H3,(H2,78,98)(H2,79,99)(H2,80,100)(H2,81,101)(H,83,104)(H,84,96)(H,85,109)(H,86,112)(H,87,108)(H,88,105)(H,89,111)(H,90,113)(H,91,114)(H,92,106)(H,93,107)(H,94,110)(H,102,103)/t38-,48+,49+,50+,51+,52+,53+,54+,60+,61-,62-,76+/m1/s1
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| InChIKey |
ZZZIKZFFGGRGMK-LIBILWKPSA-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