General Information of the Compound
| Compound ID |
CP0460174
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| Compound Name |
2-[4-chloro-3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one
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| Structure |
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| Formula |
C12H7ClF3N5O
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| Molecular Weight |
329.669
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| Canonical SMILES |
Oc1[nH]c(Nc2ccc(Cl)c(c2)C(F)(F)F)nc2ncnc12
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| InChI |
InChI=1S/C12H7ClF3N5O/c13-7-2-1-5(3-6(7)12(14,15)16)19-11-20-9-8(10(22)21-11)17-4-18-9/h1-4H,(H3,17,18,19,20,21,22)
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| InChIKey |
XVNBMSSTJYIZHF-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: PT00054, Thymidine kinase
Protein ID: PT01530, Thymidine kinase