General Information of the Compound
| Compound ID |
CP0474721
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| Compound Name |
4-[(10R,15S)-2,4-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one
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| Structure |
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| Formula |
C25H30FN3O
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| Molecular Weight |
407.533
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| Canonical SMILES |
CC1CN(C)c2cccc3[C@@H]4CN(CCCC(=O)c5ccc(F)cc5)CC[C@@H]4N1c23
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| InChI |
InChI=1S/C25H30FN3O/c1-17-15-27(2)23-6-3-5-20-21-16-28(14-12-22(21)29(17)25(20)23)13-4-7-24(30)18-8-10-19(26)11-9-18/h3,5-6,8-11,17,21-22H,4,7,12-16H2,1-2H3/t17?,21-,22-/m0/s1
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| InChIKey |
QWOQSWADTUZGSG-VNQANMTISA-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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C