General Information of the Compound
| Compound ID |
CP0445741
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| Compound Name |
3-(3-chloro-4-fluorophenyl)-1-(2-(diisopropylamino)ethyl)-1-((3R,6S)-6-(3-((dimethylamino)methyl)phenyl)bicyclo[4.1.0]heptan-3-yl)urea
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| Structure |
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| Formula |
C31H44ClFN4O
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| Molecular Weight |
543.171
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| Canonical SMILES |
CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(CN(C)C)c1)C(=O)Nc1ccc(F)c(Cl)c1)C(C)C
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| InChI |
InChI=1S/C31H44ClFN4O/c1-21(2)36(22(3)4)14-15-37(30(38)34-26-10-11-29(33)28(32)18-26)27-12-13-31(19-25(31)17-27)24-9-7-8-23(16-24)20-35(5)6/h7-11,16,18,21-22,25,27H,12-15,17,19-20H2,1-6H3,(H,34,38)/t25?,27-,31-/m1/s1
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| InChIKey |
QKJDKBZVKIQWDC-YSPRKPHLSA-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