General Information of the Compound
| Compound ID |
CP0476745
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| Compound Name |
5-[5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-chlorobenzonitrile
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| Structure |
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| Formula |
C22H17ClFN7OS
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| Molecular Weight |
481.944
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| Canonical SMILES |
CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1ccc(Cl)c(c1)C#N
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| InChI |
InChI=1S/C22H17ClFN7OS/c1-30-19(32)16-9-31(21-27-7-15(24)8-28-21)11-22(16,29-20(30)26)18-5-14(10-33-18)12-2-3-17(23)13(4-12)6-25/h2-5,7-8,10,16H,9,11H2,1H3,(H2,26,29)/t16-,22-/m0/s1
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| InChIKey |
KVFQKWRTWGKSCV-AOMKIAJQSA-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