General Information of the Compound
| Compound ID |
CP0412012
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| Compound Name |
4-(3-(1-(5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)-2-hydroxypropoxy)phenol
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| Structure |
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| Formula |
C26H27FN4O3S
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| Molecular Weight |
494.592
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| Canonical SMILES |
OC(CNC1CCN(CC1)c1ncnc2scc(-c3ccc(F)cc3)c12)COc1ccc(O)cc1
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| InChI |
InChI=1S/C26H27FN4O3S/c27-18-3-1-17(2-4-18)23-15-35-26-24(23)25(29-16-30-26)31-11-9-19(10-12-31)28-13-21(33)14-34-22-7-5-20(32)6-8-22/h1-8,15-16,19,21,28,32-33H,9-14H2
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| InChIKey |
JJOCETMXNTXDBF-UHFFFAOYSA-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: PT01179, Beta-1 adrenergic receptor
Protein ID: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor