General Information of the Compound
| Compound ID |
CP0407967
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| Compound Name |
3-[(2-pyridin-4-yl-4-quinazolinyl)amino]benzoic acid methyl ester
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| Structure |
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| Formula |
C21H16N4O2
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| Molecular Weight |
356.385
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| Canonical SMILES |
COC(=O)c1cccc(Nc2nc(nc3ccccc23)-c2ccncc2)c1
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| InChI |
InChI=1S/C21H16N4O2/c1-27-21(26)15-5-4-6-16(13-15)23-20-17-7-2-3-8-18(17)24-19(25-20)14-9-11-22-12-10-14/h2-13H,1H3,(H,23,24,25)
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| InChIKey |
ASQQSYXQQGXDBY-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