General Information of the Compound
| Compound ID |
CP0957153
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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)-4-benzyl-25-(4-hydroxybenzyl)-13-((R)-1-hydroxyethyl)-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 |
C80H105N19O21S2
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| Molecular Weight |
1732.966
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1ccccc1)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/C80H105N19O21S2/c1-40(2)18-23-52(70(110)89-55(26-29-67(107)108)71(111)95-60(34-65(83)105)69(109)87-37-66(84)106)90-76(116)58(32-45-35-85-50-16-10-8-14-48(45)50)94-75(115)57(31-44-19-21-47(102)22-20-44)93-79(119)62(39-122)97-72(112)53(24-27-63(81)103)91-77(117)59(33-46-36-86-51-17-11-9-15-49(46)51)96-80(120)68(41(3)100)99-73(113)54(25-28-64(82)104)92-78(118)61(38-121)98-74(114)56(88-42(4)101)30-43-12-6-5-7-13-43/h5-17,19-22,35-36,40-41,52-62,68,85-86,100,102,121-122H,18,23-34,37-39H2,1-4H3,(H2,81,103)(H2,82,104)(H2,83,105)(H2,84,106)(H,87,109)(H,88,101)(H,89,110)(H,90,116)(H,91,117)(H,92,118)(H,93,119)(H,94,115)(H,95,111)(H,96,120)(H,97,112)(H,98,114)(H,99,113)(H,107,108)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,68+/m1/s1
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| InChIKey |
YGITVHNRCXJZQQ-AQMWUZEWSA-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