General Information of the Compound
| Compound ID |
CP0820431
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-acetamidoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C78H105N19O21S
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| Molecular Weight |
1676.877
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| Canonical SMILES |
CC(=O)NCCOc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[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](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](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C78H105N19O21S/c1-41(98)66-76(116)93-58(36-48-38-85-51-14-8-7-13-50(48)51)73(113)89-52(21-24-61(80)101)68(108)94-60(40-119-32-27-55(87-43(3)100)70(110)88-53(71(111)96-66)22-25-62(81)102)74(114)90-56(34-44-16-19-49(20-17-44)118-31-30-84-42(2)99)72(112)91-57(35-45-15-18-46-11-5-6-12-47(46)33-45)75(115)97-78(4,28-9-10-29-79)77(117)95-54(23-26-65(105)106)69(109)92-59(37-63(82)103)67(107)86-39-64(83)104/h5-8,11-20,33,38,41,52-60,66,85,98H,9-10,21-32,34-37,39-40,79H2,1-4H3,(H2,80,101)(H2,81,102)(H2,82,103)(H2,83,104)(H,84,99)(H,86,107)(H,87,100)(H,88,110)(H,89,113)(H,90,114)(H,91,112)(H,92,109)(H,93,116)(H,94,108)(H,95,117)(H,96,111)(H,97,115)(H,105,106)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,60+,66+,78+/m1/s1
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| InChIKey |
CSZQCVUJYVGECW-JHHXQTBCSA-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