General Information of the Compound
| Compound ID |
CP0916363
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| Compound Name |
(2H-Benzo[1,4]oxazin-3-yl)-[5-(4-pyrimidin-2-yl-piperazin-1-yl)-pentyl]-amine; compound with but-2-enedioic acid
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| Structure |
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| Formula |
C25H32N6O5
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| Molecular Weight |
496.568
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| Canonical SMILES |
O=C(O)/C=C/C(=O)O.c1cnc(N2CCN(CCCCCNC3=Nc4ccccc4OC3)CC2)nc1
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| InChI |
InChI=1S/C21H28N6O.C4H4O4/c1(4-9-22-20-17-28-19-8-3-2-7-18(19)25-20)5-12-26-13-15-27(16-14-26)21-23-10-6-11-24-21;5-3(6)1-2-4(7)8/h2-3,6-8,10-11H,1,4-5,9,12-17H2,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1+
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| InChIKey |
PEFHSZRCGSBBHK-WLHGVMLRSA-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