General Information of the Compound
| Compound ID |
CP0915865
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| Compound Name |
(5-(3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl)thiophene-3-carbonyl)-L-glutamic acid
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| Formula |
C19H20N4O6S2
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| Molecular Weight |
464.525
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| Canonical SMILES |
Nc1nc2sc(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
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| InChI |
InChI=1S/C19H20N4O6S2/c20-19-22-16(27)12-7-11(31-17(12)23-19)3-1-2-10-6-9(8-30-10)15(26)21-13(18(28)29)4-5-14(24)25/h6-8,13H,1-5H2,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t13-/m0/s1
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| InChIKey |
SIDIEQMDPONVCD-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: PT04881, Folate receptor alpha
Protein ID: PT06045, Folate receptor beta
Protein ID: PT05580, Proton-coupled folate transporter
Protein ID: PT05723, Reduced folate transporter
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000220 | KB | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 1.82 nM
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TI
LI
LO
TS
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