General Information of the Compound
| Compound ID |
CP0851980
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| Compound Name |
[4-(4-{4-[2,4-Dichloro-3-(2,4-dimethyl-quinolin-8-yloxymethyl)-benzenesulfonylamino]-tetrahydro-pyran-4-carbonyl}-piperazin-1-yl)-4-oxo-butyl]-trimethyl-ammonium trifluoroacetate salt
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| Structure |
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| Formula |
C37H46Cl2F3N5O8S
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| Molecular Weight |
848.769
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| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
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| InChI |
InChI=1S/C35H46Cl2N5O6S.C2HF3O2/c1-24-22-25(2)38-33-26(24)8-6-9-29(33)48-23-27-28(36)11-12-30(32(27)37)49(45,46)39-35(13-20-47-21-14-35)34(44)41-17-15-40(16-18-41)31(43)10-7-19-42(3,4)5;3-2(4,5)1(6)7/h6,8-9,11-12,22,39H,7,10,13-21,23H2,1-5H3;(H,6,7)/q+1;/p-1
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| InChIKey |
CSSYLBLKNFIEBV-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