General Information of the Compound
| Compound ID |
CP0847938
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| Compound Name |
4-(3,4-Difluoro-phenyl)-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 |
C26H26F3N5O2
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| Molecular Weight |
497.521
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| Canonical SMILES |
N#Cc1cc(F)ccc1C1CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
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| InChI |
InChI=1S/C26H26F3N5O2/c27-19-3-4-20(18(12-19)14-30)16-6-10-34(11-7-16)9-1-8-31-25(35)21-15-32-26(36)33-24(21)17-2-5-22(28)23(29)13-17/h2-5,12-13,15-16,24H,1,6-11H2,(H,31,35)(H2,32,33,36)/t24-/m1/s1
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| InChIKey |
KFFBTOAYJRDMAT-XMMPIXPASA-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