General Information of the Compound
| Compound ID |
CP0917158
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| Compound Name |
1-((R)-9-Amino-24-((R)-9-amino-4-(2,2-diphenylacetamido)-1-(4-hydroxyphenyl)-3,11,15,20-tetraoxo-2,8,10,16,21-pentaazatricos-9-en-23-yl)-4-(2,2-diphenylacetamido)-1-(4-hydroxyphenyl)-3,11,15,20-tetraoxo-2,8,10,16,21,24-hexaazahexacos-9-en-26-yl)-4-((E)-2-,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-9-yl)ethenyl)-2,6-dimethylpyridinium tris(hydrotrifluoroacetate)
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| Structure |
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| Formula |
C101H124F3N17O14
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| Molecular Weight |
1857.202
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| Canonical SMILES |
Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCN(CCNC(=O)CCCNC(=O)CCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCNC(=O)CCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
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| InChI |
InChI=1S/C99H123N17O12.C2HF3O2/c1-69-63-73(41-42-74-65-79-31-21-57-115-58-22-32-80(66-74)93(79)115)64-70(2)116(69)62-61-114(59-55-104-87(121)39-19-51-102-85(119)35-15-37-89(123)112-98(100)106-53-17-33-83(94(125)108-67-71-43-47-81(117)48-44-71)110-96(127)91(75-23-7-3-8-24-75)76-25-9-4-10-26-76)60-56-105-88(122)40-20-52-103-86(120)36-16-38-90(124)113-99(101)107-54-18-34-84(95(126)109-68-72-45-49-82(118)50-46-72)111-97(128)92(77-27-11-5-12-28-77)78-29-13-6-14-30-78;3-2(4,5)1(6)7/h3-14,23-30,41-50,63-66,83-84,91-92H,15-22,31-40,51-62,67-68H2,1-2H3,(H15-,100,101,102,103,104,105,106,107,108,109,110,111,112,113,117,118,119,120,121,122,123,124,125,126,127,128);(H,6,7)/t83-,84-;/m1./s1
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| InChIKey |
PVKSTLRGKPTEBT-YHUROYCCSA-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