General Information of the Compound
| Compound ID |
CP0853666
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| Compound Name |
2-(4-{[(2-Amino-4-hydroxy-quinazolin-6-yl)-methyl-amino]-methyl}-benzoylamino)-pentanedioic acid
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| Structure |
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| Formula |
C22H23N5O6
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| Molecular Weight |
453.455
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| Canonical SMILES |
CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(O)c2c1
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| InChI |
InChI=1S/C22H23N5O6/c1-27(14-6-7-16-15(10-14)20(31)26-22(23)25-16)11-12-2-4-13(5-3-12)19(30)24-17(21(32)33)8-9-18(28)29/h2-7,10,17H,8-9,11H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)
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| InChIKey |
PPQUHGJMVMCXPI-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: PT01651, Dihydrofolate reductase
Protein ID: PT01883, Thymidylate synthase