General Information of the Compound
| Compound ID |
CP0754741
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| Compound Name |
(3S,6S,9S,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-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatetradecan-14-oic acid
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| Structure |
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| Formula |
C75H101N19O20S
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| Molecular Weight |
1620.813
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C75H101N19O20S/c1-39(95)63-73(112)90-54(33-45-36-82-48-13-7-6-12-47(45)48)69(108)86-49(20-22-58(78)97)65(104)91-57(38-115-29-24-51(84-40(2)96)66(105)85-50(67(106)93-63)21-23-59(79)98)71(110)87-52(31-41-15-18-46(19-16-41)114-28-27-77)68(107)88-53(32-42-14-17-43-10-4-5-11-44(43)30-42)72(111)94-75(3,25-8-9-26-76)74(113)92-56(35-62(101)102)70(109)89-55(34-60(80)99)64(103)83-37-61(81)100/h4-7,10-19,30,36,39,49-57,63,82,95H,8-9,20-29,31-35,37-38,76-77H2,1-3H3,(H2,78,97)(H2,79,98)(H2,80,99)(H2,81,100)(H,83,103)(H,84,96)(H,85,105)(H,86,108)(H,87,110)(H,88,107)(H,89,109)(H,90,112)(H,91,104)(H,92,113)(H,93,106)(H,94,111)(H,101,102)/t39-,49+,50+,51+,52+,53+,54+,55+,56+,57+,63+,75+/m1/s1
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| InChIKey |
MITUTMSAQPEDAN-ITFIQBDBSA-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