General Information of the Compound
| Compound ID |
CP0424839
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| Compound Name |
4-[[6-(butylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
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| Structure |
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| Formula |
C21H21N5
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| Molecular Weight |
343.434
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| Canonical SMILES |
CCCCNc1cc(Nc2ccc(cc2)C#N)nc(n1)-c1ccccc1
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| InChI |
InChI=1S/C21H21N5/c1-2-3-13-23-19-14-20(24-18-11-9-16(15-22)10-12-18)26-21(25-19)17-7-5-4-6-8-17/h4-12,14H,2-3,13H2,1H3,(H2,23,24,25,26)
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| InChIKey |
SFOVBSMHIWSYDL-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
Protein ID: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000036 | MDCK-II | Canis lupus familiaris (Dog) | 2 |
| 1 |
GI50 = 6080 nM
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TI
LI
LO
TS
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| 2 |
GI50 = 8320 nM
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TI
LI
LO
TS
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