General Information of the Compound
| Compound ID |
CP0373287
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| Compound Name |
2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-ethyl-amino]-benzoylamino}-pentanedioic acid
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| Structure |
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| Formula |
C23H25N5O6
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| Molecular Weight |
467.482
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| Canonical SMILES |
CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C23H25N5O6/c1-2-28(12-13-3-8-17-16(11-13)21(32)27-23(24)26-17)15-6-4-14(5-7-15)20(31)25-18(22(33)34)9-10-19(29)30/h3-8,11,18H,2,9-10,12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)
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| InChIKey |
QJODZQWWCMYPFD-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: PT02003, Thymidylate synthase
Protein ID: PT01120, Trifunctional purine biosynthetic protein adenosine-3