General Information of the Compound
| Compound ID |
CP0660661
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| Compound Name |
(4R,10S,13S,16S,19R,22S,25S,28S,31S)-13-((1H-indol-3-yl)methyl)-31-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-16-(3-amino-3-oxopropyl)-28-(4-aminobutyl)-22-(4-(2-aminoethoxy)benzyl)-10-((R)-1-hydroxyethyl)-4,19-bis(2-mercaptopropan-2-yl)-28-methyl-25-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontan-34-oic acid
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| Structure |
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| Formula |
C76H106N18O19S2
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| Molecular Weight |
1639.925
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| Canonical SMILES |
CC(=O)N[C@H](C(=O)NCC(=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](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
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| InChI |
InChI=1S/C76H106N18O19S2/c1-40(95)61(92-59(100)39-84-71(110)62(74(3,4)114)85-41(2)96)70(109)89-54(35-46-37-82-49-17-11-10-16-48(46)49)68(107)86-50(24-26-56(79)97)66(105)93-63(75(5,6)115)72(111)90-52(33-42-19-22-47(23-20-42)113-31-30-78)67(106)87-53(34-43-18-21-44-14-8-9-15-45(44)32-43)69(108)94-76(7,28-12-13-29-77)73(112)91-51(25-27-60(101)102)65(104)88-55(36-57(80)98)64(103)83-38-58(81)99/h8-11,14-23,32,37,40,50-55,61-63,82,95,114-115H,12-13,24-31,33-36,38-39,77-78H2,1-7H3,(H2,79,97)(H2,80,98)(H2,81,99)(H,83,103)(H,84,110)(H,85,96)(H,86,107)(H,87,106)(H,88,104)(H,89,109)(H,90,111)(H,91,112)(H,92,100)(H,93,105)(H,94,108)(H,101,102)/t40-,50+,51+,52+,53+,54+,55+,61+,62-,63-,76+/m1/s1
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| InChIKey |
MBJDYYXEVWKFKG-GVCXRHDGSA-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