General Information of the Compound
| Compound ID |
CP0890305
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| Compound Name |
4-(3,4-Difluoro-phenyl)-2-oxo-6-trifluoromethyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid {3-[4-(2-cyano-phenyl)-piperidin-1-yl]-propyl}-amide
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| Structure |
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| Formula |
C27H26F5N5O2
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| Molecular Weight |
547.528
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| Canonical SMILES |
N#Cc1ccccc1C1CCN(CCCNC(=O)C2=C(C(F)(F)F)NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
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| InChI |
InChI=1S/C27H26F5N5O2/c28-20-7-6-17(14-21(20)29)23-22(24(27(30,31)32)36-26(39)35-23)25(38)34-10-3-11-37-12-8-16(9-13-37)19-5-2-1-4-18(19)15-33/h1-2,4-7,14,16,23H,3,8-13H2,(H,34,38)(H2,35,36,39)/t23-/m1/s1
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| InChIKey |
XQOGKBPVGSEDTB-HSZRJFAPSA-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