General Information of the Compound
| Compound ID |
CP0410841
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| Compound Name |
3-Acetyl-4-(3,4-difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid {3-[4-(4-fluoro-phenyl)-piperidin-1-yl]-propyl}-amide
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| Structure |
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| Formula |
C29H33F3N4O3
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| Molecular Weight |
542.602
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| Canonical SMILES |
CN1C(C)=C([C@H](N(C(C)=O)C1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
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| InChI |
InChI=1S/C29H33F3N4O3/c1-18-26(27(22-7-10-24(31)25(32)17-22)36(19(2)37)29(39)34(18)3)28(38)33-13-4-14-35-15-11-21(12-16-35)20-5-8-23(30)9-6-20/h5-10,17,21,27H,4,11-16H2,1-3H3,(H,33,38)/t27-/m1/s1
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| InChIKey |
JLIUDRVXSXMEGO-HHHXNRCGSA-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