General Information of the Compound
| Compound ID |
CP0406249
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| Compound Name |
4-(2-hydroxy-3-(1-(thieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)-2-(hydroxymethyl)phenol
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| Structure |
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| Formula |
C21H26N4O4S
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| Molecular Weight |
430.53
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| Canonical SMILES |
OCc1cc(OCC(O)CNC2CCN(CC2)c2ncnc3sccc23)ccc1O
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| InChI |
InChI=1S/C21H26N4O4S/c26-11-14-9-17(1-2-19(14)28)29-12-16(27)10-22-15-3-6-25(7-4-15)20-18-5-8-30-21(18)24-13-23-20/h1-2,5,8-9,13,15-16,22,26-28H,3-4,6-7,10-12H2
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| InChIKey |
FGTXRWDPSVWTOR-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