General Information of the Compound
| Compound ID |
CP0414596
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| Compound Name |
CHEMBL3913691
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| Formula |
C21H27F3N4OS
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| Molecular Weight |
440.535
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| Canonical SMILES |
FC(F)(F)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
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| InChI |
InChI=1S/C21H27F3N4OS/c22-21(23,24)20(29)25-16-7-5-15(6-8-16)9-10-27-11-13-28(14-12-27)19-17-3-1-2-4-18(17)30-26-19/h1-4,15-16H,5-14H2,(H,25,29)/t15-,16-
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| InChIKey |
MZBZALUTJALVLT-WKILWMFISA-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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor