General Information of the Compound
| Compound ID |
CP0957195
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| Compound Name |
4-{(E)-2-[({[2,4-Dichloro-3-(2-methyl-4-piperidin-1-yl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-pyridin-2-ylmethyl-benzamide; Trihydrochloride
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| Structure |
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| Formula |
C41H41Cl3N6O4
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| Molecular Weight |
788.176
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| Canonical SMILES |
Cc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1.Cl
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| InChI |
InChI=1S/C41H40Cl2N6O4.ClH/c1-27-23-35(49-21-6-3-7-22-49)31-10-8-11-36(40(31)47-27)53-26-32-33(42)17-18-34(39(32)43)48(2)38(51)25-45-37(50)19-14-28-12-15-29(16-13-28)41(52)46-24-30-9-4-5-20-44-30;/h4-5,8-20,23H,3,6-7,21-22,24-26H2,1-2H3,(H,45,50)(H,46,52);1H/b19-14+;
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| InChIKey |
YFOGBGOHJFALGC-UGAWPWHASA-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