General Information of the Compound
| Compound ID |
CP0497246
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| Compound Name |
1-[3-Ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{(3S,4S)-1-[2-(4-fluoro-phenyl)-ethyl]-4-phenyl-piperidin-3-ylmethyl}-urea
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| Structure |
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| Formula |
C31H36FN7O
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| Molecular Weight |
541.675
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| Canonical SMILES |
CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CC[C@@H]2c2ccccc2)cc(c1)-c1nnnn1C
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| InChI |
InChI=1S/C31H36FN7O/c1-3-22-17-25(30-35-36-37-38(30)2)19-28(18-22)34-31(40)33-20-26-21-39(15-13-23-9-11-27(32)12-10-23)16-14-29(26)24-7-5-4-6-8-24/h4-12,17-19,26,29H,3,13-16,20-21H2,1-2H3,(H2,33,34,40)/t26-,29+/m0/s1
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| InChIKey |
VEPDAXLMTILHTF-LITSAYRRSA-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