General Information of the Compound
| Compound ID |
CP0200251
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| Compound Name |
(2S)-2-[[5-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]thiophene-2-carbonyl]amino]pentanedioic acid
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| Structure |
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| Formula |
C17H17N5O6S
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| Molecular Weight |
419.419
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| Canonical SMILES |
Nc1nc2[nH]cc(Cc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
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| InChI |
InChI=1S/C17H17N5O6S/c18-17-21-13-12(15(26)22-17)7(6-19-13)5-8-1-3-10(29-8)14(25)20-9(16(27)28)2-4-11(23)24/h1,3,6,9H,2,4-5H2,(H,20,25)(H,23,24)(H,27,28)(H4,18,19,21,22,26)/t9-/m0/s1
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| InChIKey |
NGUQGNWNDPTPDO-VIFPVBQESA-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: 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 | |
| CL000330 | CHO Pro-4 MtxRII OuaR-2-4 | Cricetulus griseus (Chinese hamster) | 1 |
| 1 |
IC50 > 1000 nM
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TI
LI
LO
TS
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