General Information of the Compound
| Compound ID |
CP0922994
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| Compound Name |
2,2',2''-(10-(2-(((1S,4r)-4-((3S,6S)-6-((5S,8S,11S,17S,20S,23S,26S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-29-amino-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,29-octaoxo-2-thia-6,9,12,15,18,21,24-heptaazanonacosan-26-ylcarbamoyl)-4-oxo-1,2,3,4,6,7-hexahydroazepino[3,2,1-hi]indol-3-ylcarbamoyl)cyclohexyl)methylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Formula |
C80H116N20O19S
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| Molecular Weight |
1693.996
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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]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)CC3)C(C)C)C(N)=O
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| InChI |
InChI=1S/C80H116N20O19S/c1-45(2)32-59(76(115)90-56(71(82)110)22-31-120-6)93-77(116)61(35-53-38-83-44-87-53)89-64(102)39-86-79(118)69(46(3)4)95-72(111)47(5)88-75(114)60(33-52-37-84-55-13-8-7-12-54(52)55)94-74(113)57(20-21-63(81)101)91-78(117)62-34-51-11-9-10-49-18-19-58(80(119)100(62)70(49)51)92-73(112)50-16-14-48(15-17-50)36-85-65(103)40-96-23-25-97(41-66(104)105)27-29-99(43-68(108)109)30-28-98(26-24-96)42-67(106)107/h7-13,37-38,44-48,50,56-62,69,84H,14-36,39-43H2,1-6H3,(H2,81,101)(H2,82,110)(H,83,87)(H,85,103)(H,86,118)(H,88,114)(H,89,102)(H,90,115)(H,91,117)(H,92,112)(H,93,116)(H,94,113)(H,95,111)(H,104,105)(H,106,107)(H,108,109)/t47-,48-,50-,56-,57-,58-,59-,60-,61-,62-,69-/m0/s1
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| InChIKey |
SXTCWDOFKVZDQS-UHKMFNTRSA-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