General Information of the Compound
| Compound ID |
CP0049207
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| Compound Name |
(S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin-5-yl)-propylamino]-benzoylamino}-pentanedioic acid
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| Structure |
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| Formula |
C19H24N6O6
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| Molecular Weight |
432.437
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| Canonical SMILES |
Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
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| InChI |
InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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| InChIKey |
CPVRCGLCOADOPV-ZDUSSCGKSA-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: PT02379, Bifunctional purine biosynthesis protein ATIC
Protein ID: PT01651, Dihydrofolate reductase
Cell Viability or Cytotoxicity Assay