General Information of the Compound
| Compound ID |
CP0958543
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| Compound Name |
(S)-2-((3S,6S,9S,12S)-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)-9-(4-aminobutyl)-12-isopropyl-3-(4-methoxybenzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)succinamide
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| Structure |
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| Formula |
C75H102N18O18S
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| Molecular Weight |
1575.816
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)C)cc1
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| InChI |
InChI=1S/C75H102N18O18S/c1-39(2)62(72(108)89-56(35-60(79)98)64(100)82-37-61(80)99)92-74(110)75(5,28-11-12-29-76)93-71(107)54(33-43-17-20-44-13-7-8-14-45(44)31-43)87-68(104)53(32-42-18-21-47(111-6)22-19-42)86-70(106)57-38-112-30-27-52(83-41(4)95)66(102)84-51(24-26-59(78)97)67(103)91-63(40(3)94)73(109)88-55(34-46-36-81-49-16-10-9-15-48(46)49)69(105)85-50(65(101)90-57)23-25-58(77)96/h7-10,13-22,31,36,39-40,50-57,62-63,81,94H,11-12,23-30,32-35,37-38,76H2,1-6H3,(H2,77,96)(H2,78,97)(H2,79,98)(H2,80,99)(H,82,100)(H,83,95)(H,84,102)(H,85,105)(H,86,106)(H,87,104)(H,88,109)(H,89,108)(H,90,101)(H,91,103)(H,92,110)(H,93,107)/t40-,50+,51+,52+,53+,54+,55+,56+,57+,62+,63+,75+/m1/s1
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| InChIKey |
KZYUYNQFSHAFTM-AFJFJFNBSA-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