General Information of the Compound
| Compound ID |
CP0906434
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| Compound Name |
1-(6-(Amino((R)-4-(2,2-diphenylacetamido)-5-oxo-5-(4-(ureidomethyl)benzylamino)pentylamino)methyleneamino)-6-oxohexyl)-4-((E)-2-(1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-9-yl)ethenyl)-2,6-dimethylpyridinium-hydrotrifluoroacetate
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| Structure |
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| Formula |
C58H68F3N9O6
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| Molecular Weight |
1044.233
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| Canonical SMILES |
Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCCCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C([O-])C(F)(F)F
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| InChI |
InChI=1S/C56H67N9O4.C2HF3O2/c1-39-33-43(27-28-44-35-47-19-13-30-64-31-14-20-48(36-44)52(47)64)34-40(2)65(39)32-11-5-10-22-50(66)63-55(57)59-29-12-21-49(53(67)60-37-41-23-25-42(26-24-41)38-61-56(58)69)62-54(68)51(45-15-6-3-7-16-45)46-17-8-4-9-18-46;3-2(4,5)1(6)7/h3-4,6-9,15-18,23-28,33-36,49,51H,5,10-14,19-22,29-32,37-38H2,1-2H3,(H7-,57,58,59,60,61,62,63,66,67,68,69);(H,6,7)/t49-;/m1./s1
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| InChIKey |
BRUUCAKPYVFGTR-RNKBXTRMSA-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