Anagliptin - Moligand™, 10mM in DMSO , Inhibitor of dipeptidyl peptidase 4, CAS No.739366-20-2, Inhibitor of dipeptidyl peptidase 4

CAS: 739366-20-2 Cat. No.: A425761 Molecular Weight: 383.45

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

GTPL11582 | MS-26302 | N-[2-({2-[(2s)-2-Cyanopyrrolidin-1-Yl]-2-Oxoethyl}amino)-2-Methylpropyl]-2-Methylpyrazolo[1,5-A]pyrimidine-6-Carboxamide | NCGC00484798-01 | CWP-403 | Pyrazolo(1,5-a)pyrimidine-6-carboxamide, N-(2-((2-((2S)-2-cyano-1-pyrrolidinyl)-2

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Anagliptin Anagliptin is an orally active and highly selective dipeptidyl peptidase-4 (DPP-4) inhibitor and exerts anti-inflammatory effects on macrophages, adipocytes, and mouse livers by suppressing NF-κB activation.

Specifications

Synonyms

GTPL11582 | MS-26302 | N-[2-({2-[(2s)-2-Cyanopyrrolidin-1-Yl]-2-Oxoethyl}amino)-2-Methylpropyl]-2-Methylpyrazolo[1, 5-A]pyrimidine-6-Carboxamide | NCGC00484798-01 | CWP-403 | Pyrazolo(1, 5-a)pyrimidine-6-carboxamide, N-(2-((2-((2S)-2-cyano-1-pyrrolidinyl)-2

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

Anagliptin is an orally active and highly selective dipeptidyl peptidase-4 (DPP-4) inhibitor and exerts anti-inflammatory effects on macrophages, adipocytes, and mouse livers by suppressing NF-κB activation.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of dipeptidyl peptidase 4

Product Properties

• ALogP: -0.629
• hba_count: 4
• HBD Count: 2
• Rotatable Bond: 6

Names and Identifiers

• Canonical Smiles: CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N
• IUPAC Name: N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• InChIKey: LDXYBEHACFJIEL-HNNXBMFYSA-N
• INCHI: 1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1
• Isomeric SMILES: CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N
• Molecular Weight: 383.45
• Reaxy-Rn: 40440081
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40440081&ln=

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 Alpha amino acid amides

• 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: Alpha amino acid amides
• Alternative Parents: Pyrimidinecarboxamides Pyrazolo[1,5-a]pyrimidines N-acylpyrrolidines Vinylogous amides Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Nitriles Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Pyrazolopyrimidine - Pyrimidinecarboxamide - Pyrazolo[1,5-a]pyrimidine - Pyrimidine-5-carboxylic acid or derivatives - N-acylpyrrolidine - Pyrimidine - Heteroaromatic compound - Azole - Vinylogous amide - Tertiary carboxylic acid amide - Pyrazole - Pyrrolidine - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Secondary aliphatic amine - Carbonitrile - Nitrile - Secondary amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - Cyanide - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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)

DPP4 Tclin Dipeptidyl peptidase 4 (0 Activities)

Discover Target: DPP4

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

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 77
• DMSO(mM) Max Solubility: 200.808449602295
• Water(mg / mL) Max Solubility: 20
• Water(mM) Max Solubility: 52.158038857739
• Molecular Weight: 383.400 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 383.207 Da
• Monoisotopic Mass: 383.207 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 643.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1