General Information of the Compound
| Compound ID |
CP0426667
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| Compound Name |
1-[[(2R)-3,3-diphenyl-1,4-dioxan-2-yl]methyl]-4-(2-methoxyphenyl)piperazine
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| Structure |
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| Formula |
C28H32N2O3
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| Molecular Weight |
444.575
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| Canonical SMILES |
COc1ccccc1N1CCN(C[C@H]2OCCOC2(c2ccccc2)c2ccccc2)CC1
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| InChI |
InChI=1S/C28H32N2O3/c1-31-26-15-9-8-14-25(26)30-18-16-29(17-19-30)22-27-28(33-21-20-32-27,23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,27H,16-22H2,1H3/t27-/m1/s1
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| InChIKey |
UJRXZWAABVTTPQ-HHHXNRCGSA-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor
Protein ID: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT01161, D(4) dopamine receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000119 | DU145 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 35000 nM
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TI
LI
LO
TS
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