General Information of the Compound
| Compound ID |
CP0956871
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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-(3-amino-3-oxopropyl)-12,15-bis((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-tetraazapentadecan-15-oic acid
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| Structure |
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| Formula |
C75H102N18O20S
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| Molecular Weight |
1607.814
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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](CCC(=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]([C@@H](C)O)NC1=O
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| InChI |
InChI=1S/C75H102N18O20S/c1-39(94)62-72(110)88-55(34-46-36-81-49-14-8-7-13-48(46)49)69(107)84-50(21-23-58(78)97)65(103)89-57(38-114-30-25-52(83-41(3)96)67(105)91-63(40(2)95)73(111)92-62)70(108)85-53(32-42-16-19-47(20-17-42)113-29-28-77)68(106)86-54(33-43-15-18-44-11-5-6-12-45(44)31-43)71(109)93-75(4,26-9-10-27-76)74(112)90-51(22-24-61(100)101)66(104)87-56(35-59(79)98)64(102)82-37-60(80)99/h5-8,11-20,31,36,39-40,50-57,62-63,81,94-95H,9-10,21-30,32-35,37-38,76-77H2,1-4H3,(H2,78,97)(H2,79,98)(H2,80,99)(H,82,102)(H,83,96)(H,84,107)(H,85,108)(H,86,106)(H,87,104)(H,88,110)(H,89,103)(H,90,112)(H,91,105)(H,92,111)(H,93,109)(H,100,101)/t39-,40-,50+,51+,52+,53+,54+,55+,56+,57+,62+,63+,75+/m1/s1
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| InChIKey |
LZSPMTUXIGACBV-LXFGOTFVSA-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