General Information of the Compound
| Compound ID |
CP0935717
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| Compound Name |
3,3'-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-3-((8S,11S,14S,17S)-14-((1H-indol-3-yl)methyl)-11-(4-aminobutyl)-18-(4-(2-aminoethoxy)phenyl)-8-(2,5-dioxo-1,4-diazepan-6-ylcarbamoyl)-11-methyl-2,10,13,16-tetraoxo-3,9,12,15-tetraazaoctadecan-17-ylcarbamoyl)-18-acetamido-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosane-6,15-diyl)dipropanamide
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| Structure |
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| Formula |
C76H106N20O18S
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| Molecular Weight |
1619.873
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)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)NC1CNC(=O)CNC1=O
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| InChI |
InChI=1S/C76H106N20O18S/c1-41(97)64-74(112)91-57(34-45-36-82-50-15-7-5-13-48(45)50)71(109)88-53(22-24-61(79)100)67(105)93-60(40-115-32-26-55(86-43(3)99)68(106)87-54(69(107)95-64)23-25-62(80)101)72(110)89-56(33-44-18-20-47(21-19-44)114-31-29-78)70(108)90-58(35-46-37-83-51-16-8-6-14-49(46)51)73(111)96-76(4,27-10-11-28-77)75(113)94-52(17-9-12-30-81-42(2)98)66(104)92-59-38-84-63(102)39-85-65(59)103/h5-8,13-16,18-21,36-37,41,52-60,64,82-83,97H,9-12,17,22-35,38-40,77-78H2,1-4H3,(H2,79,100)(H2,80,101)(H,81,98)(H,84,102)(H,85,103)(H,86,99)(H,87,106)(H,88,109)(H,89,110)(H,90,108)(H,91,112)(H,92,104)(H,93,105)(H,94,113)(H,95,107)(H,96,111)/t41-,52+,53+,54+,55+,56+,57+,58+,59?,60+,64+,76+/m1/s1
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| InChIKey |
NZOCNDGKYVHMBA-AJBWBTPSSA-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