General Information of the Compound
| Compound ID |
CP0419800
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]butanedioic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H19N5O6S
|
||||||||||||||||||
| Molecular Weight |
433.446
|
||||||||||||||||||
| Canonical SMILES |
Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H19N5O6S/c19-18-22-14-10(15(26)23-18)6-8(20-14)2-1-3-9-4-5-12(30-9)16(27)21-11(17(28)29)7-13(24)25/h4-6,11H,1-3,7H2,(H,21,27)(H,24,25)(H,28,29)(H4,19,20,22,23,26)/t11-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VLHCBXFJXATDOK-NSHDSACASA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
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
|
TI
LI
LO
TS
|
|
|---|---|---|---|