General Information of the Compound
| Compound ID |
CP0425259
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| Compound Name |
4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
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| Structure |
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| Formula |
C20H19N5
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| Molecular Weight |
329.407
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| Canonical SMILES |
CC(C)Nc1cc(Nc2ccc(cc2)C#N)nc(n1)-c1ccccc1
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| InChI |
InChI=1S/C20H19N5/c1-14(2)22-18-12-19(23-17-10-8-15(13-21)9-11-17)25-20(24-18)16-6-4-3-5-7-16/h3-12,14H,1-2H3,(H2,22,23,24,25)
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| InChIKey |
RNBXLCRABMMMPB-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
Protein ID: PT02516, Multidrug resistance-associated protein 1
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000072 | A2780 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 13300 nM
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TI
LI
LO
TS
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