General Information of the Compound
| Compound ID |
CP0123742
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| Compound Name |
CHEMBL4287302
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| Formula |
C22H25BrN6
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| Molecular Weight |
453.388
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| Canonical SMILES |
N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](CNc1nc(Nc4cccc(Br)c4)ncc1C#N)(C3)C2
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| InChI |
InChI=1S/C22H25BrN6/c23-17-2-1-3-18(6-17)28-21-26-11-16(10-24)20(29-21)27-12-22-7-13-4-14(8-22)19(25)15(5-13)9-22/h1-3,6,11,13-15,19H,4-5,7-9,12,25H2,(H2,26,27,28,29)/t13-,14-,15+,19-,22-
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| InChIKey |
PEECWLPFIWMHGW-MIGBHEELSA-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