General Information of the Compound
| Compound ID |
CP0900228
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| Compound Name |
(4S,7R,10S,13S,16S,19S,22R,25S,28S,31S,34S)-16,28-bis((1H-indol-3-yl)methyl)-34-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-10,19-bis(3-amino-3-oxopropyl)-25-(4-hydroxybenzyl)-13-((R)-1-hydroxyethyl)-4-isobutyl-31-isopentyl-7,22-bis(mercaptomethyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,6,9,12,15,18,21,24,27,30,33-undecaazaheptatriacontan-37-oic acid
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| Structure |
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| Formula |
C77H107N19O21S2
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| Molecular Weight |
1698.949
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| Canonical SMILES |
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C77H107N19O21S2/c1-37(2)15-20-49(67(107)86-52(23-26-64(104)105)68(108)92-57(31-62(80)102)66(106)84-34-63(81)103)87-73(113)55(29-42-32-82-47-13-9-7-11-45(42)47)91-72(112)54(28-41-16-18-44(99)19-17-41)90-76(116)59(36-119)94-69(109)50(21-24-60(78)100)88-74(114)56(30-43-33-83-48-14-10-8-12-46(43)48)93-77(117)65(39(5)97)96-70(110)51(22-25-61(79)101)89-75(115)58(35-118)95-71(111)53(27-38(3)4)85-40(6)98/h7-14,16-19,32-33,37-39,49-59,65,82-83,97,99,118-119H,15,20-31,34-36H2,1-6H3,(H2,78,100)(H2,79,101)(H2,80,102)(H2,81,103)(H,84,106)(H,85,98)(H,86,107)(H,87,113)(H,88,114)(H,89,115)(H,90,116)(H,91,112)(H,92,108)(H,93,117)(H,94,109)(H,95,111)(H,96,110)(H,104,105)/t39-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,65+/m1/s1
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| InChIKey |
DARYAQGZPXDVPC-IUBDYMRUSA-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