General Information of the Compound
| Compound ID |
CP0480444
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| Compound Name |
4-[(10R,15S)-4-butyl-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 |
C27H34FN3O
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| Molecular Weight |
435.587
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| Canonical SMILES |
CCCCN1CCN2[C@H]3CCN(CCCC(=O)c4ccc(F)cc4)C[C@H]3c3cccc1c23
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| InChI |
InChI=1S/C27H34FN3O/c1-2-3-15-30-17-18-31-24-13-16-29(19-23(24)22-6-4-7-25(30)27(22)31)14-5-8-26(32)20-9-11-21(28)12-10-20/h4,6-7,9-12,23-24H,2-3,5,8,13-19H2,1H3/t23-,24-/m0/s1
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| InChIKey |
PVBVCFNHWUIBPG-ZEQRLZLVSA-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