General Information of the Compound
| Compound ID |
CP0330758
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| Compound Name |
(S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)-butyl]-thiophene-2-carbonyl}-amino)-pentanedioicAcid
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| Structure |
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| Formula |
C20H23N5O6S
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| Molecular Weight |
461.5
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| Canonical SMILES |
Nc1nc2[nH]c(CCCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
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| InChI |
InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-2-4-11-5-7-14(32-11)18(29)23-13(19(30)31)6-8-15(26)27/h5,7,9,13H,1-4,6,8H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
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| InChIKey |
ADFLVKAWSSGDBU-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: PT05580, Proton-coupled folate transporter
Cell-based Assay
Protein ID: PT05723, Reduced folate transporter
Protein ID: PT01873, Trifunctional purine biosynthetic protein adenosine-3
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000220 | KB | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 0.55 nM
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TI
LI
LO
TS
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| CL000423 | IGROV-1 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 1000 nM
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TI
LI
LO
TS
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