General Information of the Compound
| Compound ID |
CP0387969
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| Compound Name |
1-[[4-[4-[(1S)-4-(4-methoxyphenoxy)-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine
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| Structure |
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| Formula |
C34H44N2O2
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| Molecular Weight |
512.738
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| Canonical SMILES |
COc1ccc(OCCC[C@H](N2CCC[C@@H]2C)c2ccc(cc2)-c2ccc(CN3CCCCC3)cc2)cc1
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| InChI |
InChI=1S/C34H44N2O2/c1-27-8-6-24-36(27)34(9-7-25-38-33-20-18-32(37-2)19-21-33)31-16-14-30(15-17-31)29-12-10-28(11-13-29)26-35-22-4-3-5-23-35/h10-21,27,34H,3-9,22-26H2,1-2H3/t27-,34-/m0/s1
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| InChIKey |
DXSIMOWQSIWUHR-FOPBOCKXSA-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
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT01711, Histamine H4 receptor