General Information of the Compound
| Compound ID |
CP0916503
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| Compound Name |
N-{4-[4-(5-Amino-pentanoyl)-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 |
C35H42Cl2F3N5O8S
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| Molecular Weight |
820.715
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| Canonical SMILES |
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCN)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C33H41Cl2N5O6S.C2HF3O2/c1-22-20-23(2)37-31-24(22)6-5-7-27(31)46-21-25-26(34)9-10-28(30(25)35)47(43,44)38-33(11-18-45-19-12-33)32(42)40-16-14-39(15-17-40)29(41)8-3-4-13-36;3-2(4,5)1(6)7/h5-7,9-10,20,38H,3-4,8,11-19,21,36H2,1-2H3;(H,6,7)
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| InChIKey |
ZQYNKQMSMAYILY-UHFFFAOYSA-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