General Information of the Compound
| Compound ID |
CP0868640
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| Compound Name |
4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid {3-[4-(4-fluoro-phenyl)-4-hydroxy-piperidin-1-yl]-propyl}-amide
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| Structure |
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| Formula |
C25H27F3N4O3
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| Molecular Weight |
488.51
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| Canonical SMILES |
O=C1NC=C(C(=O)NCCCN2CCC(O)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
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| InChI |
InChI=1S/C25H27F3N4O3/c26-18-5-3-17(4-6-18)25(35)8-12-32(13-9-25)11-1-10-29-23(33)19-15-30-24(34)31-22(19)16-2-7-20(27)21(28)14-16/h2-7,14-15,22,35H,1,8-13H2,(H,29,33)(H2,30,31,34)/t22-/m1/s1
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| InChIKey |
HFLJPWVGDQIPJB-JOCHJYFZSA-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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor