General Information of the Compound
| Compound ID |
CP0540163
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| Compound Name |
4-[3-(3-Cyano-phenyl)-ureido]-3-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
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| Structure |
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| Formula |
C29H29FN4O3
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| Molecular Weight |
500.574
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| Canonical SMILES |
COC(=O)c1ccc(NC(=O)Nc2cccc(c2)C#N)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1
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| InChI |
InChI=1S/C29H29FN4O3/c1-37-28(35)23-7-10-27(33-29(36)32-26-4-2-3-22(16-26)18-31)24(17-23)19-34-13-11-21(12-14-34)15-20-5-8-25(30)9-6-20/h2-10,16-17,21H,11-15,19H2,1H3,(H2,32,33,36)
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| InChIKey |
ARWPPVOVOQJACY-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