General Information of the Compound
| Compound ID |
CP0453446
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| Compound Name |
4-(3,4-Difluoro-phenyl)-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid {3-[4-cyano-4-(2-cyano-4-fluoro-phenyl)-piperidin-1-yl]-propyl}-amide
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| Structure |
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| Formula |
C29H29F3N6O2
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| Molecular Weight |
550.585
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| Canonical SMILES |
CN1C=C([C@H](N(C)C1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1C#N
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| InChI |
InChI=1S/C29H29F3N6O2/c1-36-17-22(26(37(2)28(36)40)19-4-7-24(31)25(32)15-19)27(39)35-10-3-11-38-12-8-29(18-34,9-13-38)23-6-5-21(30)14-20(23)16-33/h4-7,14-15,17,26H,3,8-13H2,1-2H3,(H,35,39)/t26-/m1/s1
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| InChIKey |
ACUBKRQETGSILZ-AREMUKBSSA-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