General Information of the Compound
| Compound ID |
CP0457180
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| Compound Name |
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine
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| Structure |
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| Formula |
C22H21F2N9S
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| Molecular Weight |
481.536
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| Canonical SMILES |
CN1CCN(CC1)c1nc(NCc2nc3c(F)c(F)ccc3[nH]2)c2ncn(-c3ccsc3)c2n1
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| InChI |
InChI=1S/C22H21F2N9S/c1-31-5-7-32(8-6-31)22-29-20(19-21(30-22)33(12-26-19)13-4-9-34-11-13)25-10-16-27-15-3-2-14(23)17(24)18(15)28-16/h2-4,9,11-12H,5-8,10H2,1H3,(H,27,28)(H,25,29,30)
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| InChIKey |
TXHRKABYNWQHJB-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: PT01351, Casein kinase I isoform delta
Protein ID: PT01551, Casein kinase I isoform epsilon