[³H]N⁵-methylfolate - Moligand™ , Proton-coupled folate transporter, CAS No.H614195, Proton-coupled folate transporter

CAS: H614195 Cat. No.: H614195 PubChem CID: 135402010

GRADE & PURITY Moligand™

Synonyms

5-Methyl THF | SCHEMBL79039 | BCP20912 | methyl THF | (S)-2-(4-(((S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methylamino)benzamido)pentanedioic acid;Levomefolic acid | 2-[[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methyl

Storage

Room temperature

Specifications

Synonyms

5-Methyl THF | SCHEMBL79039 | BCP20912 | methyl THF | (S)-2-(4-(((S)-2-amino-5-methyl-4-oxo-1, 4, 5, 6, 7, 8-hexahydropteridin-6-yl)methylamino)benzamido)pentanedioic acid;Levomefolic acid | 2-[[4-[(2-amino-5-methyl-4-oxo-1, 6, 7, 8-tetrahydropteridin-6-yl)methyl

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Mechanism of action

Proton-coupled folate transporter

Names and Identifiers

• Canonical Smiles: OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1C)c(=O)nc([nH]2)N
• IUPAC Name: 2-[[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• InChIKey: ZNOVTXRBGFNYRX-UHFFFAOYSA-N
• INCHI: 1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)
• Isomeric SMILES: CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
• PubChem CID: 135402010

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pteridines and derivatives
      • Subclass Pterins and derivatives
        • Level5 Tetrahydropteroic acids and derivatives
          • Level6 Tetrahydrofolic acids and derivatives
            • Level7 Tetrahydrofolic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pteridines and derivatives
• Subclass: Pterins and derivatives
• Intermediate Tree Nodes: Tetrahydropteroic acids and derivatives - Tetrahydrofolic acids and derivatives
• Direct Parent: Tetrahydrofolic acids
• Alternative Parents: Glutamic acid and derivatives N-acyl-alpha amino acids Hippuric acids Aminobenzamides Aniline and substituted anilines Phenylalkylamines Benzoyl derivatives Dialkylarylamines Aminopyrimidines and derivatives Secondary alkylarylamines Pyrimidones Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Carboxylic acids Azacyclic compounds Organic oxides Carbonyl compounds Organopnictogen compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydrofolic acid - Glutamic acid or derivatives - Hippuric acid or derivatives - Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzamide - Benzoyl - Phenylalkylamine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Secondary aliphatic/aromatic amine - Pyrimidone - Aminopyrimidine - Dicarboxylic acid or derivatives - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Vinylogous amide - Heteroaromatic compound - Secondary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Amino acid - Carboxamide group - Secondary amine - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit.
• External Descriptors: a small molecule

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SLC46A1 Tchem Proton-coupled folate transporter (0 Activities)

Discover Target: SLC46A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 459.500 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 459.187 Da
• Monoisotopic Mass: 459.187 Da
• Topological Polar Surface Area: 198.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 865.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1