General Information of the Compound
| Compound ID |
CP0425061
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| Compound Name |
US8586579, 115
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| Formula |
C23H33F3N4O3
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| Molecular Weight |
470.536
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| Canonical SMILES |
O[C@H](CC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nccc3OCCc23)CC1)C(F)(F)F
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| InChI |
InChI=1S/C23H33F3N4O3/c24-23(25,26)20(31)15-21(32)28-17-3-1-16(2-4-17)6-9-29-10-12-30(13-11-29)22-18-7-14-33-19(18)5-8-27-22/h5,8,16-17,20,31H,1-4,6-7,9-15H2,(H,28,32)/t16-,17-,20-/m1/s1
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| InChIKey |
CTMBSXSNFDPMFG-MBOZVWFJSA-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