General Information of the Compound
| Compound ID |
CP0951366
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| Compound Name |
(S)-4-(1-((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)cyclohexanecarboxamido)-5-((S)-4-amino-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1,4-dioxobutan-2-ylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C78H103N19O21S
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| Molecular Weight |
1674.861
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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)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC2)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/C78H103N19O21S/c1-40(98)65-76(116)93-57(35-46-38-85-49-13-7-6-12-48(46)49)72(112)88-50(20-23-60(80)100)67(107)94-59(39-119-31-26-53(86-41(2)99)69(109)87-51(70(110)96-65)21-24-61(81)101)74(114)90-55(33-42-15-18-47(19-16-42)118-30-29-79)71(111)91-56(34-43-14-17-44-10-4-5-11-45(44)32-43)75(115)97-78(27-8-3-9-28-78)77(117)95-52(22-25-64(104)105)68(108)92-58(37-63(83)103)73(113)89-54(66(84)106)36-62(82)102/h4-7,10-19,32,38,40,50-59,65,85,98H,3,8-9,20-31,33-37,39,79H2,1-2H3,(H2,80,100)(H2,81,101)(H2,82,102)(H2,83,103)(H2,84,106)(H,86,99)(H,87,109)(H,88,112)(H,89,113)(H,90,114)(H,91,111)(H,92,108)(H,93,116)(H,94,107)(H,95,117)(H,96,110)(H,97,115)(H,104,105)/t40-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,65+/m1/s1
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| InChIKey |
SZIZFJSWMXQQKZ-PNJQHUDNSA-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