General Information of the Compound
| Compound ID |
CP0660978
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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-tetraazapentadecan-15-oic acid
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| Structure |
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| Formula |
C76H103N19O20S
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| Molecular Weight |
1634.84
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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](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C76H103N19O20S/c1-40(96)64-74(113)91-56(35-46-37-83-49-13-7-6-12-48(46)49)71(110)87-50(20-23-59(79)98)66(105)92-58(39-116-31-26-53(85-41(2)97)68(107)86-51(69(108)94-64)21-24-60(80)99)72(111)88-54(33-42-15-18-47(19-16-42)115-30-29-78)70(109)89-55(34-43-14-17-44-10-4-5-11-45(44)32-43)73(112)95-76(3,27-8-9-28-77)75(114)93-52(22-25-63(102)103)67(106)90-57(36-61(81)100)65(104)84-38-62(82)101/h4-7,10-19,32,37,40,50-58,64,83,96H,8-9,20-31,33-36,38-39,77-78H2,1-3H3,(H2,79,98)(H2,80,99)(H2,81,100)(H2,82,101)(H,84,104)(H,85,97)(H,86,107)(H,87,110)(H,88,111)(H,89,109)(H,90,106)(H,91,113)(H,92,105)(H,93,114)(H,94,108)(H,95,112)(H,102,103)/t40-,50+,51+,52+,53+,54+,55+,56+,57+,58+,64+,76+/m1/s1
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| InChIKey |
YFWJGRIQLIGYDX-RWMOONHHSA-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