General Information of the Compound
| Compound ID |
CP0561608
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| Compound Name |
CHEMBL4861936
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| Formula |
C22H22ClFN4O
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| Molecular Weight |
412.896
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| Canonical SMILES |
CCC(NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@H]2C[C@@H](C[C@@H]12)n1cnc2cc(F)cnc12
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| InChI |
InChI=1S/C22H22ClFN4O/c1-2-18(27-22(29)12-3-5-13(23)6-4-12)20-16-8-15(9-17(16)20)28-11-26-19-7-14(24)10-25-21(19)28/h3-7,10-11,15-18,20H,2,8-9H2,1H3,(H,27,29)/t15-,16-,17+,18?,20+
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| InChIKey |
RWIAEKZOLXVTFR-UMHCODORSA-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