General Information of the Compound
| Compound ID |
CP0417806
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| Compound Name |
US8586579, 112
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| Formula |
C22H31F3N4O3
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| Molecular Weight |
456.509
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| Canonical SMILES |
OC(C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nccc3OCCc23)CC1)C(F)(F)F
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| InChI |
InChI=1S/C22H31F3N4O3/c23-22(24,25)19(30)21(31)27-16-3-1-15(2-4-16)6-9-28-10-12-29(13-11-28)20-17-7-14-32-18(17)5-8-26-20/h5,8,15-16,19,30H,1-4,6-7,9-14H2,(H,27,31)/t15-,16-,19?
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| InChIKey |
PMYFBYDQSGEVHT-DBTMUERSSA-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor