Home Amines 10538-99-5
10538-99-5,MFCD29920315
Catalog No.:AA01FNCS

10538-99-5 | (2S)-2-(4-(3-Amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzamido)pentanedioic acid

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1mg
≥98%
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$58.00   $40.00
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5mg
≥98%
in stock  
$226.00   $158.00
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10mg
≥98%
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$395.00   $276.00
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25mg
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  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA01FNCS
Chemical Name:
(2S)-2-(4-(3-Amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzamido)pentanedioic acid
CAS Number:
10538-99-5
Molecular Formula:
C20H21N7O7
Molecular Weight:
471.4234
MDL Number:
MFCD29920315
SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1CC2N(C1=O)c1c(NC2)[nH]c(nc1=O)N
Properties
Computed Properties
 
Complexity:
986  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Heavy Atom Count:
34  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
6  
Rotatable Bond Count:
7  
Undefined Atom Stereocenter Count:
1  
XLogP3:
-1.6  

Downstream Synthesis Route

[1]Temple,Carroll;Bennett,L.Lee;Rose,JerryD.;Elliott,RobertD.;Montgomery,JohnA.;Mangum,JohnH.[JournalofMedicinalChemistry,1982,vol.25,#2,p.161-166]

[1]Temple,Carroll;Bennett,L.Lee;Rose,JerryD.;Elliott,RobertD.;Montgomery,JohnA.;Mangum,JohnH.[JournalofMedicinalChemistry,1982,vol.25,#2,p.161-166]

Literature

Title: Schmidt A, et al. Structures of three inhibitor complexes provide insight into the reaction mechanism of the human methylenetetrahydrofolate dehydrogenase/cyclohydrolase. Biochemistry. 2000 May 30;39(21):6325-35.

Title: Tedeschi PM, et al. Mitochondrial Methylenetetrahydrofolate Dehydrogenase (MTHFD2) Overexpression Is Associated with Tumor Cell Proliferation and Is a Novel Target for Drug Development. Mol Cancer Res. 2015 Oct;13(10):1361-6.

Title: Gustafsson R, et al. Crystal Structure of the Emerging Cancer Target MTHFD2 in Complex with a Substrate-Based Inhibitor. Cancer Res. 2017 Feb 15;77(4):937-948.

Title: Huai-Qiang Ju, et al.Modulation of Redox Homeostasis by Inhibition of MTHFD2 in Colorectal Cancer: Mechanisms and Therapeutic Implications. J Natl Cancer Inst. 2019 Jun 1;111(6):584-596.

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SDS
Tags:10538-99-5 Molecular Formula|10538-99-5 MDL|10538-99-5 SMILES|10538-99-5 (2S)-2-(4-(3-Amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzamido)pentanedioic acid