General Information of the Compound
| Compound ID |
CP0425272
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| Compound Name |
4-[[6-(4-hydroxyanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
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| Formula |
C23H17N5O
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| Molecular Weight |
379.423
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| Canonical SMILES |
Oc1ccc(Nc2cc(Nc3ccc(cc3)C#N)nc(n2)-c2ccccc2)cc1
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| InChI |
InChI=1S/C23H17N5O/c24-15-16-6-8-18(9-7-16)25-21-14-22(26-19-10-12-20(29)13-11-19)28-23(27-21)17-4-2-1-3-5-17/h1-14,29H,(H2,25,26,27,28)
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| InChIKey |
BMKFGAHHGQXNGF-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 = 8020 nM
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TI
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LO
TS
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