General Information of the Compound
| Compound ID |
CP0080967
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| Compound Name |
2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-formyl-amino]-benzoylamino}-pentanedioic acid
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| Structure |
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| Formula |
C22H21N5O7
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| Molecular Weight |
467.438
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| Canonical SMILES |
Nc1nc2ccc(CN(C=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
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| InChI |
InChI=1S/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)
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| InChIKey |
QHUBQNFYSLRYQG-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