General Information of the Compound
| Compound ID |
CP0847104
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| Compound Name |
N-{4-[4-((S)-2-Amino-6-dimethylamino-hexanoyl)-piperazine-1-carbonyl]-tetrahydro-pyran-4-yl}-2,4-dichloro-3-(2,4-dimethyl-quinolin-8-yloxymethyl)-benzenesulfonamide trifluoroacetate salt
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| Structure |
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| Formula |
C38H49Cl2F3N6O8S
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| Molecular Weight |
877.811
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| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C36H48Cl2N6O6S.C2HF3O2/c1-24-22-25(2)40-33-26(24)8-7-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)44-18-16-43(17-19-44)34(45)29(39)9-5-6-15-42(3)4;3-2(4,5)1(6)7/h7-8,10-12,22,29,41H,5-6,9,13-21,23,39H2,1-4H3;(H,6,7)/t29-;/m0./s1
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| InChIKey |
UMBJVZXGRAFMLL-JMAPEOGHSA-N
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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