General Information of the Compound
| Compound ID |
CP0862766
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| Compound Name |
4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid {3-[4-cyano-4-(2-cyano-phenyl)-piperidin-1-yl]-propyl}-amide
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| Structure |
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| Formula |
C27H26F2N6O2
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| Molecular Weight |
504.541
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| Canonical SMILES |
N#Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
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| InChI |
InChI=1S/C27H26F2N6O2/c28-22-7-6-18(14-23(22)29)24-20(16-33-26(37)34-24)25(36)32-10-3-11-35-12-8-27(17-31,9-13-35)21-5-2-1-4-19(21)15-30/h1-2,4-7,14,16,24H,3,8-13H2,(H,32,36)(H2,33,34,37)/t24-/m1/s1
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| InChIKey |
QCNCXPPJUJSUHJ-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