General Information of the Compound
| Compound ID |
CP0851981
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| Compound Name |
2,4-Dichloro-N-{4-[4-((S)-2,5-diamino-pentanoyl)-piperazine-1-carbonyl]-tetrahydro-pyran-4-yl}-3-(2,4-dimethyl-quinolin-8-yloxymethyl)-benzenesulfonamide trifluoroacetate salt
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| Structure |
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| Formula |
C35H43Cl2F3N6O8S
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| Molecular Weight |
835.73
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| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCN)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C33H42Cl2N6O6S.C2HF3O2/c1-21-19-22(2)38-30-23(21)5-3-7-27(30)47-20-24-25(34)8-9-28(29(24)35)48(44,45)39-33(10-17-46-18-11-33)32(43)41-15-13-40(14-16-41)31(42)26(37)6-4-12-36;3-2(4,5)1(6)7/h3,5,7-9,19,26,39H,4,6,10-18,20,36-37H2,1-2H3;(H,6,7)/t26-;/m0./s1
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| InChIKey |
MOGLMCFKWQOTGR-SNYZSRNZSA-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