General Information of the Compound
| Compound ID |
CP0452627
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| Compound Name |
ethyl 4-[4-[3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanoyl]piperazin-1-yl]benzoate
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| Structure |
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| Formula |
C29H30Cl2FN3O3
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| Molecular Weight |
558.481
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| Canonical SMILES |
CCOC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C29H30Cl2FN3O3/c1-2-38-29(37)22-5-9-24(10-6-22)33-15-17-34(18-16-33)28(36)13-14-35(20-21-3-7-23(32)8-4-21)25-11-12-26(30)27(31)19-25/h3-12,19H,2,13-18,20H2,1H3
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| InChIKey |
MDPJKGIDAJHJEZ-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