(2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid - Moligand™ , Inhibitor of dihydrofolate reductase;Inhibitor of Reduced folate transporter 1, CAS No.S609486, Inhibitor of dihydrofolate reductase;Inhibitor of Reduced folate transporter 1

CAS: S609486 Cat. No.: S609486 PubChem CID: 11247965

GRADE & PURITY Moligand™

Synonyms

compound 9

Storage

Room temperature

Specifications

Synonyms

compound 9

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of dihydrofolate reductase;Inhibitor of Reduced folate transporter 1

Names and Identifiers

• Canonical Smiles: OC(=O)CC[C@H](N1Cc2c(C1=O)ccc(c2)NCc1cnc2c(n1)c(N)nc(n2)N)C(=O)O
• IUPAC Name: (2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
• InChIKey: NYPQVENKFXVRKJ-ZDUSSCGKSA-N
• INCHI: 1S/C20H20N8O5/c21-16-15-17(27-20(22)26-16)24-7-11(25-15)6-23-10-1-2-12-9(5-10)8-28(18(12)31)13(19(32)33)3-4-14(29)30/h1-2,5,7,13,23H,3-4,6,8H2,(H,29,30)(H,32,33)(H4,21,22,24,26,27)/t13-/m0/s1
• Isomeric SMILES: C1C2=C(C=CC(=C2)NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)N1[C@@H](CCC(=O)O)C(=O)O
• PubChem CID: 11247965

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Glutamic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Glutamic acid and derivatives
• Alternative Parents: Indolyl carboxylic acids and derivatives Pteridines and derivatives Isoindolones Isoindoles Indoles Secondary alkylarylamines Aminopyrimidines and derivatives Aralkylamines Benzenoids Pyrazines Dicarboxylic acids and derivatives Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids Lactams Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Glutamic acid or derivatives - Indolyl carboxylic acid derivative - Isoindolone - Pteridine - Indole - Isoindoline - Isoindole - Isoindole or derivatives - Aralkylamine - Aminopyrimidine - Secondary aliphatic/aromatic amine - Dicarboxylic acid or derivatives - Imidolactam - Benzenoid - Pyrazine - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Amino acid - Secondary amine - Carboxylic acid - Organoheterocyclic compound - Azacycle - Primary amine - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: Not available

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)

DHFR Tclin Dihydrofolate reductase (2 Activities)

Discover Target: DHFR

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

SLC19A1 Tchem Folate transporter 1 (2 Activities)

Discover Target: SLC19A1

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

DHFR Tclin Dihydrofolate reductase (3072 Activities)

Discover Target: DHFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC19A1 Tchem Folate transporter 1 (134 Activities)

Discover Target: SLC19A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action