General Information of the Compound
| Compound ID |
CP0751057
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| Compound Name |
(S)-2-((3S,6S,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)-12-(4-acetamidobutyl)-3-(4-(2-aminoethoxy)benzyl)-9,9-dimethyl-6-(naphthalen-1-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 |
C76H103N19O19S
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| Molecular Weight |
1618.841
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C76H103N19O19S/c1-40(96)64-74(112)91-56(35-46-37-83-50-18-9-8-17-49(46)50)71(109)87-52(24-26-60(78)99)67(105)92-59(39-115-32-28-54(85-42(3)98)68(106)86-53(69(107)94-64)25-27-61(79)100)72(110)88-55(33-43-20-22-47(23-21-43)114-31-29-77)70(108)89-57(34-45-15-12-14-44-13-6-7-16-48(44)45)73(111)95-76(4,5)75(113)93-51(19-10-11-30-82-41(2)97)66(104)90-58(36-62(80)101)65(103)84-38-63(81)102/h6-9,12-18,20-23,37,40,51-59,64,83,96H,10-11,19,24-36,38-39,77H2,1-5H3,(H2,78,99)(H2,79,100)(H2,80,101)(H2,81,102)(H,82,97)(H,84,103)(H,85,98)(H,86,106)(H,87,109)(H,88,110)(H,89,108)(H,90,104)(H,91,112)(H,92,105)(H,93,113)(H,94,107)(H,95,111)/t40-,51+,52+,53+,54+,55+,56+,57+,58+,59+,64+/m1/s1
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| InChIKey |
GUFKDADBMGEWOW-FYFHZMENSA-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