General Information of the Compound
| Compound ID |
CP0920503
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| Compound Name |
4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid {3-[4-(2-cyano-4-fluoro-phenyl)-piperidin-1-yl]-propyl}-amide
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| Structure |
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| Formula |
C27H28F3N5O2
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| Molecular Weight |
511.548
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| Canonical SMILES |
CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
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| InChI |
InChI=1S/C27H28F3N5O2/c1-16-24(25(34-27(37)33-16)18-3-6-22(29)23(30)14-18)26(36)32-9-2-10-35-11-7-17(8-12-35)21-5-4-20(28)13-19(21)15-31/h3-6,13-14,17,25H,2,7-12H2,1H3,(H,32,36)(H2,33,34,37)/t25-/m1/s1
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| InChIKey |
KOEKJPAUBRTOCK-RUZDIDTESA-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