General Information of the Compound
| Compound ID |
CP0956869
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| Compound Name |
(S)-2-((3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-15-(2-amino-2-oxoethyl)-6-(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)-9-(4-aminobutyl)-3-(4-methoxybenzyl)-9-methyl-6-(naphthalen-2-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 |
C77H105N19O19S
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| Molecular Weight |
1632.868
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C77H105N19O19S/c1-41(97)65-75(113)92-57(35-48-38-84-51-17-9-8-16-50(48)51)71(109)87-53(25-26-61(79)100)68(106)93-60(40-116-31-27-54(86-43(3)99)69(107)91-59(37-63(81)102)72(110)95-65)73(111)88-55(33-44-20-23-49(115-5)24-21-44)70(108)89-56(34-45-19-22-46-14-6-7-15-47(46)32-45)74(112)96-77(4,28-11-12-29-78)76(114)94-52(18-10-13-30-83-42(2)98)67(105)90-58(36-62(80)101)66(104)85-39-64(82)103/h6-9,14-17,19-24,32,38,41,52-60,65,84,97H,10-13,18,25-31,33-37,39-40,78H2,1-5H3,(H2,79,100)(H2,80,101)(H2,81,102)(H2,82,103)(H,83,98)(H,85,104)(H,86,99)(H,87,109)(H,88,111)(H,89,108)(H,90,105)(H,91,107)(H,92,113)(H,93,106)(H,94,114)(H,95,110)(H,96,112)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+,77+/m1/s1
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| InChIKey |
VQTVJEOHRGODFH-SWQYRIONSA-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