General Information of the Compound
| Compound ID |
CP0956876
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| Compound Name |
(3S,6S,9S,12S,15S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-15-(2-amino-2-oxoethylcarbamoyl)-12-(3-amino-3-oxopropyl)-3-(4-(2-aminoethoxy)benzyl)-9-isobutyl-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazaheptadecan-17-oic acid
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| Structure |
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| Formula |
C76H102N18O20S
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| Molecular Weight |
1619.825
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C76H102N18O20S/c1-39(2)35-76(5,75(113)92-52(22-25-61(80)99)67(105)89-57(34-63(101)102)65(103)83-37-62(81)100)94-73(111)55(32-43-14-17-44-10-6-7-11-45(44)30-43)88-70(108)54(31-42-15-18-47(19-16-42)114-28-27-77)87-72(110)58-38-115-29-26-53(84-41(4)96)68(106)85-51(21-24-60(79)98)69(107)93-64(40(3)95)74(112)90-56(33-46-36-82-49-13-9-8-12-48(46)49)71(109)86-50(66(104)91-58)20-23-59(78)97/h6-19,30,36,39-40,50-58,64,82,95H,20-29,31-35,37-38,77H2,1-5H3,(H2,78,97)(H2,79,98)(H2,80,99)(H2,81,100)(H,83,103)(H,84,96)(H,85,106)(H,86,109)(H,87,110)(H,88,108)(H,89,105)(H,90,112)(H,91,104)(H,92,113)(H,93,107)(H,94,111)(H,101,102)/t40-,50+,51+,52+,53+,54+,55+,56+,57+,58+,64+,76+/m1/s1
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| InChIKey |
KSUGPCJULMVKNU-RWMOONHHSA-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