General Information of the Compound
| Compound ID |
CP0851576
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| Compound Name |
(5-(4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl)-3-fluoropicolinoyl)-L-glutamic Acid
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| Structure |
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| Formula |
C21H23FN6O6
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| Molecular Weight |
474.449
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| Canonical SMILES |
Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
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| InChI |
InChI=1S/C21H23FN6O6/c22-13-7-10(9-24-16(13)19(32)26-14(20(33)34)5-6-15(29)30)3-1-2-4-11-8-12-17(25-11)27-21(23)28-18(12)31/h7-9,14H,1-6H2,(H,26,32)(H,29,30)(H,33,34)(H4,23,25,27,28,31)/t14-/m0/s1
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| InChIKey |
STQPVYHCDNSBIJ-AWEZNQCLSA-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: PT06045, Folate receptor beta
Protein ID: PT05580, Proton-coupled folate transporter
Protein ID: PT05723, Reduced folate transporter