General Information of the Compound
| Compound ID |
CP0845117
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| Compound Name |
1-(6-(Amino((R)-4-(2,2-diphenylacetamido)-5-(4-hydroxybenzylamino)-5-oxopentylamino)methyleneamino)-6-oxohexyl)-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 |
C54H62F3N7O6
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| Molecular Weight |
962.127
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| Canonical SMILES |
Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCCC(=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/C52H61N7O4.C2HF3O2/c1-38-35-42(18-14-13-17-40-25-29-45(30-26-40)58(3)4)36-39(2)59(38)34-15-7-12-24-48(61)57-52(53)54-33-16-23-47(50(62)55-37-41-27-31-46(60)32-28-41)56-51(63)49(43-19-8-5-9-20-43)44-21-10-6-11-22-44;3-2(4,5)1(6)7/h5-6,8-11,13-14,17-22,25-32,35-36,47,49H,7,12,15-16,23-24,33-34,37H2,1-4H3,(H5-,53,54,55,56,57,60,61,62,63);(H,6,7)/t47-;/m1./s1
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| InChIKey |
RPIWHOMKGPZNBX-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