General Information of the Compound
| Compound ID |
CP0745707
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| Compound Name |
(S)-2-((3S,6S,9S,12S)-6-((1H-indol-3-yl)methyl)-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-(3-aminopropyl)-9-methyl-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 |
C76H107N21O19S
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| Molecular Weight |
1650.887
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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/C76H107N21O19S/c1-40(98)64-74(114)93-56(33-44-36-84-49-14-7-5-12-47(44)49)71(111)89-52(21-23-60(79)101)67(107)94-59(39-117-31-25-54(87-42(3)100)68(108)88-53(69(109)96-64)22-24-61(80)102)72(112)90-55(32-43-17-19-46(20-18-43)116-30-28-78)70(110)91-57(34-45-37-85-50-15-8-6-13-48(45)50)73(113)97-76(4,26-11-27-77)75(115)95-51(16-9-10-29-83-41(2)99)66(106)92-58(35-62(81)103)65(105)86-38-63(82)104/h5-8,12-15,17-20,36-37,40,51-59,64,84-85,98H,9-11,16,21-35,38-39,77-78H2,1-4H3,(H2,79,101)(H2,80,102)(H2,81,103)(H2,82,104)(H,83,99)(H,86,105)(H,87,100)(H,88,108)(H,89,111)(H,90,112)(H,91,110)(H,92,106)(H,93,114)(H,94,107)(H,95,115)(H,96,109)(H,97,113)/t40-,51+,52+,53+,54+,55+,56+,57+,58+,59+,64+,76+/m1/s1
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| InChIKey |
VKPDOAIKZLPADB-YYXDJDCMSA-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