General Information of the Compound
| Compound ID |
CP0900233
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| Compound Name |
(S)-4-(1-((S)-2-((S)-2-((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-pentaazacycloicosane-3-carboxamido)-3-(4-(2-aminoethoxy)phenyl)propanamido)-3-(naphthalen-2-yl)propanamido)cyclopentanecarboxamido)-5-((S)-4-amino-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1,4-dioxobutan-2-ylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C77H101N19O21S
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| Molecular Weight |
1660.834
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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)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCC2)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/C77H101N19O21S/c1-39(97)64-75(115)92-56(34-45-37-84-48-12-6-5-11-47(45)48)71(111)87-49(19-22-59(79)99)66(106)93-58(38-118-30-25-52(85-40(2)98)68(108)86-50(69(109)95-64)20-23-60(80)100)73(113)89-54(32-41-14-17-46(18-15-41)117-29-28-78)70(110)90-55(33-42-13-16-43-9-3-4-10-44(43)31-42)74(114)96-77(26-7-8-27-77)76(116)94-51(21-24-63(103)104)67(107)91-57(36-62(82)102)72(112)88-53(65(83)105)35-61(81)101/h3-6,9-18,31,37,39,49-58,64,84,97H,7-8,19-30,32-36,38,78H2,1-2H3,(H2,79,99)(H2,80,100)(H2,81,101)(H2,82,102)(H2,83,105)(H,85,98)(H,86,108)(H,87,111)(H,88,112)(H,89,113)(H,90,110)(H,91,107)(H,92,115)(H,93,106)(H,94,116)(H,95,109)(H,96,114)(H,103,104)/t39-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,64+/m1/s1
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| InChIKey |
DBVYICPYQAJQSA-NHCOXFDJSA-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