General Information of the Compound
| Compound ID |
CP0894470
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| Compound Name |
(S)-2-((S)-2-((S)-2-((S)-2-((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-pentaazacycloicosane-3-carboxamido)-3-(4-(2-aminoethoxy)phenyl)propanamido)-3-(naphthalen-2-yl)propanamido)-2,4-dimethylpentanamido)-N1-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-yl)pentanediamide
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| Structure |
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| Formula |
C76H103N19O19S
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| Molecular Weight |
1618.841
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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(N)=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/C76H103N19O19S/c1-39(2)35-76(5,75(113)93-52(22-25-61(80)100)67(105)90-57(34-62(81)101)65(103)84-37-63(82)102)95-73(111)55(32-43-14-17-44-10-6-7-11-45(44)30-43)89-70(108)54(31-42-15-18-47(19-16-42)114-28-27-77)88-72(110)58-38-115-29-26-53(85-41(4)97)68(106)86-51(21-24-60(79)99)69(107)94-64(40(3)96)74(112)91-56(33-46-36-83-49-13-9-8-12-48(46)49)71(109)87-50(66(104)92-58)20-23-59(78)98/h6-19,30,36,39-40,50-58,64,83,96H,20-29,31-35,37-38,77H2,1-5H3,(H2,78,98)(H2,79,99)(H2,80,100)(H2,81,101)(H2,82,102)(H,84,103)(H,85,97)(H,86,106)(H,87,109)(H,88,110)(H,89,108)(H,90,105)(H,91,112)(H,92,104)(H,93,113)(H,94,107)(H,95,111)/t40-,50+,51+,52+,53+,54+,55+,56+,57+,58+,64+,76+/m1/s1
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| InChIKey |
UBBGHAHVGLYRIQ-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