General Information of the Compound
| Compound ID |
CP0847133
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| Compound Name |
4-(4-(2,4-dichloro-3-((2,4-dimethylquinolin-8-yloxy)methyl)phenylsulfonamido)tetrahydro-2H-pyran-4-carbonyl)-1-methyl-1-(4-(trimethylammonio)butyl)piperazin-1-ium 2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C40H51Cl2F6N5O9S
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| Molecular Weight |
962.835
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| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
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| InChI |
InChI=1S/C36H51Cl2N5O5S.2C2HF3O2/c1-26-24-27(2)39-34-28(26)10-9-11-31(34)48-25-29-30(37)12-13-32(33(29)38)49(45,46)40-36(14-22-47-23-15-36)35(44)41-16-20-43(6,21-17-41)19-8-7-18-42(3,4)5;2*3-2(4,5)1(6)7/h9-13,24,40H,7-8,14-23,25H2,1-6H3;2*(H,6,7)/q+2;;/p-2
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| InChIKey |
KHKJLJIWCXWDPT-UHFFFAOYSA-L
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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
Protein ID: PT01032, B1 bradykinin receptor
Protein ID: PT02392, B2 bradykinin receptor