General Information of the Compound
| Compound ID |
CP0862519
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| Compound Name |
4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid [3-(3',4',5',6'-tetrahydro-2'H-[2,4']bipyridinyl-1'-yl)-propyl]-amide
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| Structure |
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| Formula |
C24H27F2N5O2
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| Molecular Weight |
455.509
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| Canonical SMILES |
O=C1NC=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
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| InChI |
InChI=1S/C24H27F2N5O2/c25-19-6-5-17(14-20(19)26)22-18(15-29-24(33)30-22)23(32)28-10-3-11-31-12-7-16(8-13-31)21-4-1-2-9-27-21/h1-2,4-6,9,14-16,22H,3,7-8,10-13H2,(H,28,32)(H2,29,30,33)/t22-/m1/s1
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| InChIKey |
ZMXFHYHEZZYYHG-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