General Information of the Compound
| Compound ID |
CP0406244
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| Compound Name |
4-(2-hydroxy-3-(1-(5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)-2-(hydroxymethyl)phenol
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| Structure |
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| Formula |
C25H28N4O4S2
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| Molecular Weight |
512.657
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| Canonical SMILES |
OCc1cc(OCC(O)CNC2CCN(CC2)c2ncnc3scc(-c4cccs4)c23)ccc1O
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| InChI |
InChI=1S/C25H28N4O4S2/c30-12-16-10-19(3-4-21(16)32)33-13-18(31)11-26-17-5-7-29(8-6-17)24-23-20(22-2-1-9-34-22)14-35-25(23)28-15-27-24/h1-4,9-10,14-15,17-18,26,30-32H,5-8,11-13H2
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| InChIKey |
JAWXHDKXUFJTPJ-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