General Information of the Compound
| Compound ID |
CP0865137
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S,34S,43S)-34-((1H-imidazol-5-yl)methyl)-13,25-bis((1H-indol-3-yl)methyl)-16-(3-amino-3-oxopropyl)-31-(4-aminobutyl)-43-carbamoyl-22-(4-hydroxybenzyl)-10-((R)-1-hydroxyethyl)-7-(hydroxymethyl)-28-isobutyl-4,19-bis(mercaptomethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaazahexatetracontan-46-oic acid
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| Structure |
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| Formula |
C78H107N21O21S2
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| Molecular Weight |
1738.974
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)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](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C78H107N21O21S2/c1-39(2)25-54(71(113)90-52(15-9-10-24-79)69(111)95-58(29-45-32-82-38-87-45)68(110)86-33-63(105)85-34-64(106)89-51(67(81)109)21-23-65(107)108)92-74(116)56(27-43-30-83-49-13-7-5-11-47(43)49)94-72(114)55(26-42-16-18-46(103)19-17-42)93-77(119)61(37-122)98-70(112)53(20-22-62(80)104)91-73(115)57(28-44-31-84-50-14-8-6-12-48(44)50)96-78(120)66(40(3)101)99-75(117)59(35-100)97-76(118)60(36-121)88-41(4)102/h5-8,11-14,16-19,30-32,38-40,51-61,66,83-84,100-101,103,121-122H,9-10,15,20-29,33-37,79H2,1-4H3,(H2,80,104)(H2,81,109)(H,82,87)(H,85,105)(H,86,110)(H,88,102)(H,89,106)(H,90,113)(H,91,115)(H,92,116)(H,93,119)(H,94,114)(H,95,111)(H,96,120)(H,97,118)(H,98,112)(H,99,117)(H,107,108)/t40-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+/m1/s1
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| InChIKey |
BSVBFHJOLLZTFP-OWJANBOOSA-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