Alogliptin, benzoate - ≥99% , Dipeptidyl peptidase IV inhibitor, CAS No.850649-62-6, Dipeptidyl peptidase IV inhibitor

CAS: 850649-62-6 Cat. No.: A177635 Molecular Weight: 461.522 EC Number: 691-730-4

GRADE & PURITY ≥99%

Synonyms

(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile benzoate | 1-Deoxymannojirimycin hydrochloride (DMM) | 4(R)-benzyl-3-(3-methylbutyryl)oxazolidin-2-one | ALOGLIPTIN BENZOATE [WHO-DD] | Nesina | RISLENE

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Alogliptin is a potent, selective inhibitor of DPP-4 with IC50 of <10 nM, exhibits greater than 10,000-fold selectivity over DPP-8 and DPP-9

Specifications

Synonyms

(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2, 4-dioxo-3, 4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile benzoate | 1-Deoxymannojirimycin hydrochloride (DMM) | 4(R)-benzyl-3-(3-methylbutyryl)oxazolidin-2-one | ALOGLIPTIN BENZOATE [WHO-DD] | Nesina | RISLENE

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Mechanism of action

Dipeptidyl peptidase IV inhibitor

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504768037
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768037
• Canonical Smiles: CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N.C1=CC=C(C=C1)C(=O)O
• IUPAC Name: 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;benzoic acid
• InChIKey: KEJICOXJTRHYAK-XFULWGLBSA-N
• INCHI: 1S/C18H21N5O2.C7H6O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1
• Isomeric SMILES: CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N.C1=CC=C(C=C1)C(=O)O
• Molecular Weight: 461.522
• Reaxy-Rn: 38267873
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38267873&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzonitriles Benzoyl derivatives Dialkylarylamines Pyrimidones Aminopiperidines Aminopyrimidines and derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Nitriles Carboxylic acids Monocarboxylic acids and derivatives Organooxygen compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzoic acid - Benzonitrile - Benzoyl - Dialkylarylamine - 3-aminopiperidine - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Piperidine - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic oxygen compound - Organic nitrogen compound - Amine - Primary aliphatic amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• External Descriptors: benzoate salt

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(non-human)

Rhesus monkey (3147 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: ≥46.2 mg/mL in DMSO; ≥3.02 mg/mL in EtOH with gentle warming and ultrasonic; ≥46.2 mg/mL in H2O with gentle warming
• Molecular Weight: 461.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 461.206 Da
• Monoisotopic Mass: 461.206 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 726.000
• 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: 2

XLogP3