General Information of the Compound
| Compound ID |
CP0894585
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| Compound Name |
1-Benzhydryl-4-{4-[3-(3-nitro-phenyl)-isoxazol-5-yl]-butyl}-piperazine hydrochloride
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| Structure |
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| Formula |
C30H33ClN4O3
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| Molecular Weight |
533.072
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| Canonical SMILES |
Cl.O=[N+]([O-])c1cccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)c1
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| InChI |
InChI=1S/C30H32N4O3.ClH/c35-34(36)27-15-9-14-26(22-27)29-23-28(37-31-29)16-7-8-17-32-18-20-33(21-19-32)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25;/h1-6,9-15,22-23,30H,7-8,16-21H2;1H
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| InChIKey |
HTBUIOMSRILIRR-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