General Information of the Compound
| Compound ID |
CP0379858
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| Compound Name |
(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanoic acid
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| Structure |
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| Formula |
C19H23N5O4S
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| Molecular Weight |
417.491
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| Canonical SMILES |
CCC[C@H](NC(=O)c1ccc(CCCc2cc3c(nc(N)[nH]c3=O)[nH]2)s1)C(O)=O
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| InChI |
InChI=1S/C19H23N5O4S/c1-2-4-13(18(27)28)22-17(26)14-8-7-11(29-14)6-3-5-10-9-12-15(21-10)23-19(20)24-16(12)25/h7-9,13H,2-6H2,1H3,(H,22,26)(H,27,28)(H4,20,21,23,24,25)/t13-/m0/s1
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| InChIKey |
VQICARSCVQQGJK-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: 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 | |
| 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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