General Information of the Compound
| Compound ID |
CP0437725
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| Compound Name |
4-(3-Piperidin-1-yl-propoxy)-benzoic acid 2-{4-[3-(2-trifluoromethyl-phenothiazin-10-yl)-propyl]-piperazin-1-yl}-ethyl ester
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| Structure |
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| Formula |
C37H45F3N4O3S
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| Molecular Weight |
682.853
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| Canonical SMILES |
FC(F)(F)c1ccc2Sc3ccccc3N(CCCN3CCN(CCOC(=O)c4ccc(OCCCN5CCCCC5)cc4)CC3)c2c1
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| InChI |
InChI=1S/C37H45F3N4O3S/c38-37(39,40)30-12-15-35-33(28-30)44(32-8-2-3-9-34(32)48-35)20-6-18-42-21-23-43(24-22-42)25-27-47-36(45)29-10-13-31(14-11-29)46-26-7-19-41-16-4-1-5-17-41/h2-3,8-15,28H,1,4-7,16-27H2
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| InChIKey |
OXJGPZFAZUEPIX-UHFFFAOYSA-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: PT01195, D(1A) dopamine receptor
Protein ID: PT01169, D(1B) dopamine receptor
Protein ID: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT01206, Histamine H1 receptor
Protein ID: PT01194, Histamine H3 receptor