General Information of the Compound
| Compound ID |
CP0917157
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| Compound Name |
1-((R)-9-Amino-22-((R)-9-amino-4-(2,2-diphenylacetamido)-1-(4-hydroxyphenyl)-3,11,18-trioxo-2,8,10,19-tetraazahenicos-9-en-21-yl)-4-(2,2-diphenylacetamido)-1-(4-hydroxyphenyl)-3,11,18-trioxo-2,8,10,19,22-pentaazatetracos-9-en-24-yl)-4-((E)-2-(1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-9-yl)ethenyl)-2,6-dimethylpyridinium tris(hydrotrifluoroacetate)
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| Structure |
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| Formula |
C99H122F3N15O12
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| Molecular Weight |
1771.152
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| Canonical SMILES |
Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCN(CCNC(=O)CCCCCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCCCCC(=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/C97H121N15O10.C2HF3O2/c1-69-63-73(43-44-74-65-79-35-25-57-111-58-26-36-80(66-74)91(79)111)64-70(2)112(69)62-61-110(59-55-100-85(115)39-19-3-5-21-41-87(117)108-96(98)102-53-23-37-83(92(119)104-67-71-45-49-81(113)50-46-71)106-94(121)89(75-27-11-7-12-28-75)76-29-13-8-14-30-76)60-56-101-86(116)40-20-4-6-22-42-88(118)109-97(99)103-54-24-38-84(93(120)105-68-72-47-51-82(114)52-48-72)107-95(122)90(77-31-15-9-16-32-77)78-33-17-10-18-34-78;3-2(4,5)1(6)7/h7-18,27-34,43-52,63-66,83-84,89-90H,3-6,19-26,35-42,53-62,67-68H2,1-2H3,(H13-,98,99,100,101,102,103,104,105,106,107,108,109,113,114,115,116,117,118,119,120,121,122);(H,6,7)/t83-,84-;/m1./s1
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| InChIKey |
IBIMKBIPUYHSST-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