General Information of the Compound
| Compound ID |
CP0145243
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| Compound Name |
4-[[2-[(2R)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile
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| Structure |
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| Formula |
C21H22N8O2
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| Molecular Weight |
418.461
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| Canonical SMILES |
C[C@@H]1CN(CCN1c1ncc(OCc2ccncc2C#N)cn1)c1noc(n1)C1CC1
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| InChI |
InChI=1S/C21H22N8O2/c1-14-12-28(21-26-19(31-27-21)15-2-3-15)6-7-29(14)20-24-10-18(11-25-20)30-13-16-4-5-23-9-17(16)8-22/h4-5,9-11,14-15H,2-3,6-7,12-13H2,1H3/t14-/m1/s1
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| InChIKey |
NEUZVFSMXDYIRA-CQSZACIVSA-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