General Information of the Compound
| Compound ID |
CP0859150
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| Compound Name |
[4-(1-{4-[2,4-Dichloro-3-(2,4-dimethyl-quinolin-8-yloxymethyl)-benzenesulfonylamino]-tetrahydro-pyran-4-carbonyl}-piperidin-4-yl)-butyl]-trimethyl-ammonium trilfuoroacetate salt
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| Structure |
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| Formula |
C38H49Cl2F3N4O7S
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| Molecular Weight |
833.798
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| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
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| InChI |
InChI=1S/C36H49Cl2N4O5S.C2HF3O2/c1-25-23-26(2)39-34-28(25)10-8-11-31(34)47-24-29-30(37)12-13-32(33(29)38)48(44,45)40-36(16-21-46-22-17-36)35(43)41-18-14-27(15-19-41)9-6-7-20-42(3,4)5;3-2(4,5)1(6)7/h8,10-13,23,27,40H,6-7,9,14-22,24H2,1-5H3;(H,6,7)/q+1;/p-1
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| InChIKey |
XOULEAFMWQJXAH-UHFFFAOYSA-M
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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