General Information of the Compound
| Compound ID |
CP0847106
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| Compound Name |
3-{4-[2,4-Dichloro-3-(2,4-dimethyl-quinolin-8-yloxymethyl)-benzenesulfonylamino]-tetrahydro-pyran-4-carbonyl}-9-methyl-3,9-diaza-6-azonia-spiro[5.5]undecane trifluoroacetate salt
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| Structure |
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| Formula |
C35H42Cl2F3N5O7S
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| Molecular Weight |
804.716
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| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CCN(C)CC6)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
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| InChI |
InChI=1S/C33H42Cl2N5O5S.C2HF3O2/c1-23-21-24(2)36-31-25(23)5-4-6-28(31)45-22-26-27(34)7-8-29(30(26)35)46(42,43)37-33(9-19-44-20-10-33)32(41)39-13-17-40(18-14-39)15-11-38(3)12-16-40;3-2(4,5)1(6)7/h4-8,21,37H,9-20,22H2,1-3H3;(H,6,7)/q+1;/p-1
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| InChIKey |
MZYWBRKBYVVOQX-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