General Information of the Compound
| Compound ID |
CP0966241
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| Compound Name |
(8S,11S,14S,17S,20S)-20-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-N-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-methyl-14-(2-methylpropyl)-17-(naphthalen-2-ylmethyl)-6,10,13,16,19-pentaoxo-2-oxa-5,9,12,15,18-pentazabicyclo[20.2.2]hexacosa-1(24),22,25-triene-8-carboxamide
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| Structure |
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| Formula |
C76H100N18O19S
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| Molecular Weight |
1601.81
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@H]2Cc3ccc(cc3)OCCNC(=O)C[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC2=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/C76H100N18O19S/c1-39(2)35-76(5)75(112)92-52(22-25-61(79)99)67(104)89-57(65(102)83-37-62(80)100)34-63(101)81-27-28-113-47-18-15-42(16-19-47)31-54(70(107)88-55(73(110)94-76)32-43-14-17-44-10-6-7-11-45(44)30-43)87-72(109)58-38-114-29-26-53(84-41(4)96)68(105)85-51(21-24-60(78)98)69(106)93-64(40(3)95)74(111)90-56(33-46-36-82-49-13-9-8-12-48(46)49)71(108)86-50(66(103)91-58)20-23-59(77)97/h6-19,30,36,39-40,50-58,64,82,95H,20-29,31-35,37-38H2,1-5H3,(H2,77,97)(H2,78,98)(H2,79,99)(H2,80,100)(H,81,101)(H,83,102)(H,84,96)(H,85,105)(H,86,108)(H,87,109)(H,88,107)(H,89,104)(H,90,111)(H,91,103)(H,92,112)(H,93,106)(H,94,110)/t40-,50+,51+,52+,53+,54+,55+,56+,57+,58+,64+,76+/m1/s1
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| InChIKey |
AYCWIIRXJONMOK-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