General Information of the Compound
| Compound ID |
CP0147087
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| Compound Name |
(5RS, 6RS) 2-{4-[2-(2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[2,3-d]pyrimidin-6-yl)-ethyl]-benzoylamino}-pentanedioic acid
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| Structure |
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| Formula |
C22H27N5O6
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| Molecular Weight |
457.487
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| Canonical SMILES |
CC1C(CCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12
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| InChI |
InChI=1S/C22H27N5O6/c1-11-14(10-24-18-17(11)20(31)27-22(23)26-18)7-4-12-2-5-13(6-3-12)19(30)25-15(21(32)33)8-9-16(28)29/h2-3,5-6,11,14-15H,4,7-10H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)
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| InChIKey |
CJYJOFHMOJCKDH-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: PT02055, Dihydrofolate reductase
Protein ID: PT01120, Trifunctional purine biosynthetic protein adenosine-3