General Information of the Compound
| Compound ID |
CP0867622
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| Compound Name |
(S)-5-Amino-6-(4-(4-(2,4-dichloro-3-((2,4-dimethylquinolin-8-yloxy)methyl)phenylsulfonamido)tetrahydro-2Hpyran-4-carbonyl)piperazin-1-yl)-N,N,N-trimethyl-6-oxohexan-1-aminium trifluoroacetate salt
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| Structure |
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| Formula |
C39H51Cl2F3N6O8S
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| Molecular Weight |
891.838
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| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
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| InChI |
InChI=1S/C37H51Cl2N6O6S.C2HF3O2/c1-25-23-26(2)41-34-27(25)9-8-11-31(34)51-24-28-29(38)12-13-32(33(28)39)52(48,49)42-37(14-21-50-22-15-37)36(47)44-18-16-43(17-19-44)35(46)30(40)10-6-7-20-45(3,4)5;3-2(4,5)1(6)7/h8-9,11-13,23,30,42H,6-7,10,14-22,24,40H2,1-5H3;(H,6,7)/q+1;/p-1/t30-;/m0./s1
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| InChIKey |
VAPXGJLOVGWRSF-CZCBIWLKSA-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