General Information of the Compound
| Compound ID |
CP0879008
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| Compound Name |
4-{(E)-2-[({[3-(4-Azepan-1-yl-2-methyl-quinolin-8-yloxymethyl)-2,4-dichloro-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; Dihydrochloride
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| Structure |
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| Formula |
C37H43Cl6N5O4
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| Molecular Weight |
834.5
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| Canonical SMILES |
CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCCCCC5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
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| InChI |
InChI=1S/C37H39Cl2N5O4.4ClH/c1-24-21-31(44-19-6-4-5-7-20-44)27-9-8-10-32(36(27)42-24)48-23-28-29(38)16-17-30(35(28)39)43(3)34(46)22-41-33(45)18-13-25-11-14-26(15-12-25)37(47)40-2;;;;/h8-18,21H,4-7,19-20,22-23H2,1-3H3,(H,40,47)(H,41,45);4*1H/b18-13+;;;;
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| InChIKey |
YRUJQLUPCIOYQL-ZFIHAFTNSA-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