General Information of the Compound
| Compound ID |
CP0411313
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| Compound Name |
5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carboxylic acid
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| Structure |
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| Formula |
C14H14N4O3S
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| Molecular Weight |
318.358
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| Canonical SMILES |
Nc1nc2[nH]c(CCCc3ccc(s3)C(O)=O)cc2c(=O)[nH]1
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| InChI |
InChI=1S/C14H14N4O3S/c15-14-17-11-9(12(19)18-14)6-7(16-11)2-1-3-8-4-5-10(22-8)13(20)21/h4-6H,1-3H2,(H,20,21)(H4,15,16,17,18,19)
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| InChIKey |
JDEDSYACCNIRFX-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: 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 > 1000 nM
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TI
LI
LO
TS
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