General Information of the Compound
| Compound ID |
CP0930237
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| Compound Name |
2,2',2''-(10-(2-(((1S,4r)-4-((5S,8S,11S,17S,20S,23S,26S,29S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-34-amino-26-(3-amino-3-oxopropyl)-5-carbamoyl-34-imino-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28-octaoxo-2-thia-6,9,12,15,18,21,24,27,33-nonaazatetratriacontan-29-ylcarbamoyl)cyclohexyl)methylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Formula |
C73H116N22O18S
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| Molecular Weight |
1621.934
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C73H116N22O18S/c1-42(2)30-54(70(111)86-51(64(75)105)19-29-114-6)89-71(112)56(32-48-35-78-41-83-48)85-58(97)36-82-72(113)63(43(3)4)91-65(106)44(5)84-69(110)55(31-47-34-80-50-11-8-7-10-49(47)50)90-68(109)53(17-18-57(74)96)88-67(108)52(12-9-20-79-73(76)77)87-66(107)46-15-13-45(14-16-46)33-81-59(98)37-92-21-23-93(38-60(99)100)25-27-95(40-62(103)104)28-26-94(24-22-92)39-61(101)102/h7-8,10-11,34-35,41-46,51-56,63,80H,9,12-33,36-40H2,1-6H3,(H2,74,96)(H2,75,105)(H,78,83)(H,81,98)(H,82,113)(H,84,110)(H,85,97)(H,86,111)(H,87,107)(H,88,108)(H,89,112)(H,90,109)(H,91,106)(H,99,100)(H,101,102)(H,103,104)(H4,76,77,79)/t44-,45-,46-,51-,52-,53-,54-,55-,56-,63-/m0/s1
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| InChIKey |
ZREINZBDKOGANI-JOWIBKCBSA-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