General Information of the Compound
Compound ID |
CP0734515
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Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S)-13,25-bis((1H-indol-3-yl)methyl)-31-((S)-4-amino-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-1,4-dioxobutan-2-ylcarbamoyl)-7,16-bis(3-amino-3-oxopropyl)-22-(4-hydroxybenzyl)-10-((R)-1-hydroxyethyl)-28-isopentyl-4,19-bis(mercaptomethyl)-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 |
C78H102N18O20S2
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Molecular Weight |
1675.914
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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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
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InChI |
InChI=1S/C78H102N18O20S2/c1-39(2)18-23-51(68(106)86-54(26-29-65(103)104)69(107)93-59(34-64(81)102)75(113)90-55(67(82)105)30-42-12-6-5-7-13-42)87-73(111)57(32-44-35-83-49-16-10-8-14-47(44)49)92-72(110)56(31-43-19-21-46(99)22-20-43)91-77(115)61(38-118)95-70(108)52(24-27-62(79)100)88-74(112)58(33-45-36-84-50-17-11-9-15-48(45)50)94-78(116)66(40(3)97)96-71(109)53(25-28-63(80)101)89-76(114)60(37-117)85-41(4)98/h5-17,19-22,35-36,39-40,51-61,66,83-84,97,99,117-118H,18,23-34,37-38H2,1-4H3,(H2,79,100)(H2,80,101)(H2,81,102)(H2,82,105)(H,85,98)(H,86,106)(H,87,111)(H,88,112)(H,89,114)(H,90,113)(H,91,115)(H,92,110)(H,93,107)(H,94,116)(H,95,108)(H,96,109)(H,103,104)/t40-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+/m1/s1
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InChIKey |
GIROXVSQMYSCRZ-OWJANBOOSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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