General Information of the Compound
| Compound ID |
CP0848490
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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-phenyl)-piperidin-1-yl]-propyl}-amide
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| Structure |
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| Formula |
C27H29F2N5O2
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| Molecular Weight |
493.558
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| Canonical SMILES |
CC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
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| InChI |
InChI=1S/C27H29F2N5O2/c1-17-24(25(33-27(36)32-17)19-7-8-22(28)23(29)15-19)26(35)31-11-4-12-34-13-9-18(10-14-34)21-6-3-2-5-20(21)16-30/h2-3,5-8,15,18,25H,4,9-14H2,1H3,(H,31,35)(H2,32,33,36)/t25-/m1/s1
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| InChIKey |
WWSQNSZOZLXYNN-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