General Information of the Compound
| Compound ID |
CP0874519
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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-(6-(trimethylammonio)hexyl)piperazin-1-ium trifluoroacetate salt
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| Structure |
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| Formula |
C42H55Cl2F6N5O9S
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| Molecular Weight |
990.889
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| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCCCCC[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/C38H55Cl2N5O5S.2C2HF3O2/c1-28-26-29(2)41-36-30(28)12-11-13-33(36)50-27-31-32(39)14-15-34(35(31)40)51(47,48)42-38(16-24-49-25-17-38)37(46)43-18-22-45(6,23-19-43)21-10-8-7-9-20-44(3,4)5;2*3-2(4,5)1(6)7/h11-15,26,42H,7-10,16-25,27H2,1-6H3;2*(H,6,7)/q+2;;/p-2
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| InChIKey |
PCAXJJPBLHJFLG-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