General Information of the Compound
| Compound ID |
CP0894584
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| Compound Name |
4-{(E)-2-[({[2,4-Dichloro-3-(2-methyl-4-pyrrolidin-1-yl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; Dihydrochloride
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| Structure |
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| Formula |
C35H39Cl6N5O4
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| Molecular Weight |
806.446
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| Canonical SMILES |
CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCCC5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
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| InChI |
InChI=1S/C35H35Cl2N5O4.4ClH/c1-22-19-29(42-17-4-5-18-42)25-7-6-8-30(34(25)40-22)46-21-26-27(36)14-15-28(33(26)37)41(3)32(44)20-39-31(43)16-11-23-9-12-24(13-10-23)35(45)38-2;;;;/h6-16,19H,4-5,17-18,20-21H2,1-3H3,(H,38,45)(H,39,43);4*1H/b16-11+;;;;
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| InChIKey |
IQRQURDGUIDOCS-UOZIDRHDSA-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