General Information of the Compound
| Compound ID |
CP0917155
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| Compound Name |
1-((R)-9-Amino-4-(2,2-diphenylacetamido)-1-(4-hydroxyphenyl)-3,11-dioxo-13,16-dioxa-2,8,10-triazaoctadec-9-en-18-yl)-4-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-dienyl)-2,6-dimethylpyridinium-hydrotrifluoroacetate
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| Structure |
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| Formula |
C54H62F3N7O8
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| Molecular Weight |
994.125
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| Canonical SMILES |
Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCOCCOCC(=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/C52H61N7O6.C2HF3O2/c1-38-34-42(15-12-11-14-40-21-25-45(26-22-40)58(3)4)35-39(2)59(38)30-31-64-32-33-65-37-48(61)57-52(53)54-29-13-20-47(50(62)55-36-41-23-27-46(60)28-24-41)56-51(63)49(43-16-7-5-8-17-43)44-18-9-6-10-19-44;3-2(4,5)1(6)7/h5-12,14-19,21-28,34-35,47,49H,13,20,29-33,36-37H2,1-4H3,(H5-,53,54,55,56,57,60,61,62,63);(H,6,7)/t47-;/m1./s1
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| InChIKey |
VVMHXAUWCDPYSZ-QBGRQLKXSA-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