General Information of the Compound
| Compound ID |
CP0388613
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| Compound Name |
4-(2-hydroxy-3-(1-(5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)-2-(hydroxymethyl)phenol
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| Structure |
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| Formula |
C28H32N4O4S
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| Molecular Weight |
520.655
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| Canonical SMILES |
Cc1c(sc2ncnc(N3CCC(CC3)NCC(O)COc3ccc(O)c(CO)c3)c12)-c1ccccc1
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| InChI |
InChI=1S/C28H32N4O4S/c1-18-25-27(30-17-31-28(25)37-26(18)19-5-3-2-4-6-19)32-11-9-21(10-12-32)29-14-22(34)16-36-23-7-8-24(35)20(13-23)15-33/h2-8,13,17,21-22,29,33-35H,9-12,14-16H2,1H3
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| InChIKey |
KWLVQTDQPNAUAP-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