General Information of the Compound
| Compound ID |
CP0395194
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| Compound Name |
Allyl-{1-[4-(4-cyanomethyl-imidazol-1-yl)-3-phenyl-butyl]-piperidin-4-yl}-carbamic acid 4-nitro-benzyl ester
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| Structure |
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| Formula |
C31H36N6O4
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| Molecular Weight |
556.667
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| Canonical SMILES |
[O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(CCC(Cn3cnc(CC#N)c3)c3ccccc3)CC2)cc1
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| InChI |
InChI=1S/C31H36N6O4/c1-2-17-36(31(38)41-23-25-8-10-30(11-9-25)37(39)40)29-14-19-34(20-15-29)18-13-27(26-6-4-3-5-7-26)21-35-22-28(12-16-32)33-24-35/h2-11,22,24,27,29H,1,12-15,17-21,23H2
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| InChIKey |
JYWFXOWFPAQUHZ-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