General Information of the Compound
| Compound ID |
CP0085418
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| Compound Name |
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine
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| Structure |
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| Formula |
C26H22N6O2
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| Molecular Weight |
450.502
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| Canonical SMILES |
C(Nc1ccccc1-c1nnc(Nc2ccc3OCCOc3c2)[nH]1)c1ccc2ncccc2c1
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| InChI |
InChI=1S/C26H22N6O2/c1-2-6-22(28-16-17-7-9-21-18(14-17)4-3-11-27-21)20(5-1)25-30-26(32-31-25)29-19-8-10-23-24(15-19)34-13-12-33-23/h1-11,14-15,28H,12-13,16H2,(H2,29,30,31,32)
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| InChIKey |
QGJOSKYJJHSHNI-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