General Information of the Compound
| Compound ID |
CP0853240
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| Compound Name |
[6-(4-{4-[2,4-Dichloro-3-(2,4-dimethyl-quinolin-8-yloxymethyl)-benzenesulfonylamino]-tetrahydro-pyran-4-carbonyl}-piperazin-1-yl)-6-oxo-hexyl]-trimethyl-ammonium trifluoroacetate salt
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| Structure |
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| Formula |
C39H50Cl2F3N5O8S
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| Molecular Weight |
876.823
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| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
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| InChI |
InChI=1S/C37H50Cl2N5O6S.C2HF3O2/c1-26-24-27(2)40-35-28(26)10-9-11-31(35)50-25-29-30(38)13-14-32(34(29)39)51(47,48)41-37(15-22-49-23-16-37)36(46)43-19-17-42(18-20-43)33(45)12-7-6-8-21-44(3,4)5;3-2(4,5)1(6)7/h9-11,13-14,24,41H,6-8,12,15-23,25H2,1-5H3;(H,6,7)/q+1;/p-1
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| InChIKey |
QODFQBKVDPGSCR-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