General Information of the Compound
| Compound ID |
CP0886671
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| Compound Name |
3-(4-tert-Butyl-phenyl)-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-acrylamide oxalic acid
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| Structure |
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| Formula |
C30H41N3O6
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| Molecular Weight |
539.673
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| Canonical SMILES |
COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1.O=C(O)C(=O)O
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| InChI |
InChI=1S/C28H39N3O2.C2H2O4/c1-28(2,3)24-14-11-23(12-15-24)13-16-27(32)29-17-7-8-18-30-19-21-31(22-20-30)25-9-5-6-10-26(25)33-4;3-1(4)2(5)6/h5-6,9-16H,7-8,17-22H2,1-4H3,(H,29,32);(H,3,4)(H,5,6)/b16-13+;
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| InChIKey |
BDCQVRFUTQVIGY-ZUQRMPMESA-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