Trelagliptin succinate - ≥99% , Dipeptidyl peptidase IV inhibitor, CAS No.1029877-94-8, Dipeptidyl peptidase IV inhibitor

CAS: 1029877-94-8 Cat. No.: T413220 분자식: C₁₈H₂₀FN₅O₂.C₄H₆O₄ 분자량: 475.47 PubChem CID: 44183569

등급 & 순도 ≥99%

Synonyms

AC-28020 | SYR 472 | D10179 | Q27258374 | SYR 111472 succinate | TRELAGLIPTIN SUCCINATE [JAN] | 1029877-94-8 | F20669 | SCHEMBL878010 | AS-10248 | Trelagliptin (succinate) | TRELAGLIPTIN SUCCINATE [WHO-DD] | WLN: Q1YQ1OR DG | SYR-472 succinate | Butanedio

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

Trelagliptin succinate Trelagliptin succinate (SYR472) is a dipeptidyl peptidase IV (DPP-4) inhibitor which is used as a new long-acting drug for once-weekly treatment of type 2 diabetes mellitus (DM).

Targets

DPP-4 (Cell-free assay) 4 nM

In vitro

Trelagliptin is selective over other related DPP enzymes, P450 enzymes and hERG channel. It exhibits approximately 4- and 12-fold more potent inhibition against human dipeptidyl peptidase-4 than alogliptin and sitagliptin, respectively, and >10,000-fold selectivity over related proteases including dipeptidyl peptidase-8 and dipeptidyl peptidase-9. Kinetic analysis reveals reversible, competitive and slow-binding inhibition of dipeptidyl peptidase-4 by trelagliptin (t1/2 for dissociation ≈ 30 minutes). X-ray diffraction data indicates a non-covalent interaction between dipeptidyl peptidase and trelagliptin.

사양

동의어

AC-28020 | SYR 472 | D10179 | Q27258374 | SYR 111472 succinate | TRELAGLIPTIN SUCCINATE [JAN] | 1029877-94-8 | F20669 | SCHEMBL878010 | AS-10248 | Trelagliptin (succinate) | TRELAGLIPTIN SUCCINATE [WHO-DD] | WLN: Q1YQ1OR DG | SYR-472 succinate | Butanedio

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

Trelagliptin succinate (SYR472) is a dipeptidyl peptidase IV (DPP-4) inhibitor which is used as a new long-acting drug for once-weekly treatment of type 2 diabetes mellitus (DM).

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

작동 메커니즘

Dipeptidyl peptidase IV inhibitor

순수함

≥99%

제품 특성

ALogP

-1.362

HBD 수

1

회전 가능한 결합

6

이름과 식별자

Pubchem Sid

504770303

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770303

정식 스마일

CN1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCCC(C3)N.C(CC(=O)O)C(=O)O

IUPAC Name

2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile;butanedioic acid

InChIKey

OGCNTTUPLQTBJI-XFULWGLBSA-N

INCHI

1S/C18H20FN5O2.C4H6O4/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20;5-3(6)1-2-4(7)8/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3;1-2H2,(H,5,6)(H,7,8)/t15-;/m1./s1

이성체 SMILES

CN1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCC[C@H](C3)N.C(CC(=O)O)C(=O)O

PubChem CID

44183569

분자량

475.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Dialkylarylamines Pyrimidones Aminopiperidines Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides Hydropyrimidines Dicarboxylic acids and derivatives Fatty acids and conjugates Vinylogous amides Heteroaromatic compounds Ureas Lactams Nitriles Azacyclic compounds Carboxylic acids Carbonyl compounds Organic oxides Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Dialkylarylamine - Benzonitrile - Fluorobenzene - Pyrimidone - Halobenzene - Aminopyrimidine - 3-aminopiperidine - Aryl fluoride - Aryl halide - Hydropyrimidine - Dicarboxylic acid or derivatives - Fatty acid - Pyrimidine - Piperidine - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organooxygen compound - Primary amine - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Primary aliphatic amine - Cyanide - Organic oxide - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 95 mg/mL (199.8 mM); Water: 95 mg/mL (199.8 mM); Ethanol: 5 mg/mL (10.51 mM)
• DMSO(mg/mL) 최대 용해도: 95
• DMSO(mM) 최대 용해도: 199.8023009
• 물(mg/mL) 최대 용해도: 95
• 물(mM) 최대 용해도: 199.8023009
• 분자량: 475.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 475.187 Da
• Monoisotopic Mass: 475.187 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 750.000
• 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