General Information of the Compound
| Compound ID |
CP0864326
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| Compound Name |
(4-(3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl)-2-fluorobenzoyl)-L-glutamic Acid
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| Structure |
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| Formula |
C21H22FN5O6
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| Molecular Weight |
459.434
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| Canonical SMILES |
Nc1nc2[nH]c(CCCc3ccc(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/C21H22FN5O6/c22-14-8-10(2-1-3-11-9-13-17(24-11)26-21(23)27-19(13)31)4-5-12(14)18(30)25-15(20(32)33)6-7-16(28)29/h4-5,8-9,15H,1-3,6-7H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t15-/m0/s1
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| InChIKey |
VEKHZPVGFDPVJG-HNNXBMFYSA-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