General Information of the Compound
| Compound ID |
CP0560275
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| Compound Name |
(2R)-5-[[amino-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
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| Formula |
C53H58F6N8O8
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| Molecular Weight |
1049.083
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| Canonical SMILES |
OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CN(C)c1ccc(\C=C\C=C\c2cc(C)[n+](CCNC(=O)\N=C(\N)NCCC[C@@H](NC(=O)C(c3ccccc3)c3ccccc3)C(=O)NCc3ccc(O)cc3)c(C)c2)cc1
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| InChI |
InChI=1S/C49H56N8O4.2C2HF3O2/c1-35-32-39(15-12-11-14-37-21-25-42(26-22-37)56(3)4)33-36(2)57(35)31-30-52-49(61)55-48(50)51-29-13-20-44(46(59)53-34-38-23-27-43(58)28-24-38)54-47(60)45(40-16-7-5-8-17-40)41-18-9-6-10-19-41;2*3-2(4,5)1(6)7/h5-12,14-19,21-28,32-33,44-45H,13,20,29-31,34H2,1-4H3,(H6-,50,51,52,53,54,55,58,59,60,61);2*(H,6,7)/t44-;;/m1../s1
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| InChIKey |
ALFSTLSOVTTZSF-LVWMUUFCSA-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