General Information of the Compound
| Compound ID |
CP0877274
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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)cyclobutanecarboxamido)-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 |
C76H99N19O21S
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| Molecular Weight |
1646.807
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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)CCC2)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/C76H99N19O21S/c1-38(96)63-74(114)91-55(33-44-36-83-47-11-6-5-10-46(44)47)70(110)86-48(18-21-58(78)98)65(105)92-57(37-117-29-24-51(84-39(2)97)67(107)85-49(68(108)94-63)19-22-59(79)99)72(112)88-53(31-40-13-16-45(17-14-40)116-28-27-77)69(109)89-54(32-41-12-15-42-8-3-4-9-43(42)30-41)73(113)95-76(25-7-26-76)75(115)93-50(20-23-62(102)103)66(106)90-56(35-61(81)101)71(111)87-52(64(82)104)34-60(80)100/h3-6,8-17,30,36,38,48-57,63,83,96H,7,18-29,31-35,37,77H2,1-2H3,(H2,78,98)(H2,79,99)(H2,80,100)(H2,81,101)(H2,82,104)(H,84,97)(H,85,107)(H,86,110)(H,87,111)(H,88,112)(H,89,109)(H,90,106)(H,91,114)(H,92,105)(H,93,115)(H,94,108)(H,95,113)(H,102,103)/t38-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,63+/m1/s1
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| InChIKey |
IUYNZDZZDAFACN-QURZBVGQSA-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