General Information of the Compound
| Compound ID |
CP0404179
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| Compound Name |
(5R,6S)-3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,6-dihydroxy-5-methyl-1,3-diazinane-2,4-dione
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| Structure |
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| Formula |
C20H26F4N4O5
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| Molecular Weight |
478.443
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| Canonical SMILES |
C[C@@]1(O)[C@H](O)NC(=O)N(CCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)C1=O
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| InChI |
InChI=1S/C20H26F4N4O5/c1-19(32)16(29)25-18(31)28(17(19)30)6-2-5-26-7-9-27(10-8-26)14-4-3-13(21)11-15(14)33-12-20(22,23)24/h3-4,11,16,29,32H,2,5-10,12H2,1H3,(H,25,31)/t16-,19+/m0/s1
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| InChIKey |
CFECXSNWRXZHNR-QFBILLFUSA-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