General Information of the Compound
| Compound ID |
CP0894976
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| Compound Name |
1-Benzhydryl-4-[4-(3-thiophen-2-yl-isoxazol-5-yl)-butyl]-piperazine hydrochloride
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| Structure |
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| Formula |
C28H32ClN3OS
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| Molecular Weight |
494.104
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| Canonical SMILES |
Cl.c1ccc(C(c2ccccc2)N2CCN(CCCCc3cc(-c4cccs4)no3)CC2)cc1
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| InChI |
InChI=1S/C28H31N3OS.ClH/c1-3-10-23(11-4-1)28(24-12-5-2-6-13-24)31-19-17-30(18-20-31)16-8-7-14-25-22-26(29-32-25)27-15-9-21-33-27;/h1-6,9-13,15,21-22,28H,7-8,14,16-20H2;1H
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| InChIKey |
PVTZGIYFKUTIEP-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT01161, D(4) dopamine receptor