Dorzagliatin - Moligand™, ≥98% , Allosteric modulator of Glucokinase, CAS No.1191995-00-2, Allosteric modulator of Glucokinase

CAS: 1191995-00-2 Cat. No.: D413676 Formula: C₂₂H₂₇ClN₄O₅ Molecular Weight: 462.93

GRADE & PURITY Moligand™, ≥98%

Synonyms

HY-109030 | AKOS030527745 | Sinogliatin | (2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-4-methylpentanamide | MFCD22376579 | 1191995-00-2 | BD167920 | DB15123 | HMS5552 | HMS-5552 | KBioSS_000661 | (S)-2-(4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Dorzagliatin Dorzagliatin (HMS-5552, RO-5305552, Sinogliatin) is a dual-acting glucokinase (GK) activator that improves glycaemic control and pancreatic β-cell function in patients with type 2 diabetes.

Targets

glucokinase

Specifications

Synonyms

HY-109030 | AKOS030527745 | Sinogliatin | (2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-4-methylpentanamide | MFCD22376579 | 1191995-00-2 | BD167920 | DB15123 | HMS5552 | HMS-5552 | KBioSS_000661 | (S)-2-(4

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Dorzagliatin (HMS-5552, RO-5305552, Sinogliatin) is a dual-acting glucokinase (GK) activator that improves glycaemic control and pancreatic β-cell function in patients with type 2 diabetes.

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.

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of Glucokinase

Purity

≥98%

Product Properties

ALogP

2.366

hba_count

4

HBD Count

3

Rotatable Bond

10

Names and Identifiers

Pubchem Sid

504771642

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771642

Canonical Smiles

CC(C)CC(C(=O)NC1=NN(C=C1)CC(CO)O)N2CC(=CC2=O)OC3=CC=CC=C3Cl

IUPAC Name

(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-4-methylpentanamide

InChIKey

HMUMWSORCUWQJO-QAPCUYQASA-N

INCHI

1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1

Isomeric SMILES

CC(C)C[C@@H](C(=O)NC1=NN(C=C1)C[C@H](CO)O)N2CC(=CC2=O)OC3=CC=CC=C3Cl

Alternate CAS

1191995-00-2

MeSH Entry Terms

(2S)-2-(4-(2-Chlorophenoxy)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-N-(1-((2R)-2,3-dihydroxypropyl)-1H-pyrazol-3-yl)-4-methylpentanamide;Dorzagliatin;HMS5552;sinogliatin

Molecular Weight

462.93

Reaxy-Rn

19545796

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19545796&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 Leucine 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: Leucine and derivatives
• Alternative Parents: N-arylamides Phenoxy compounds Chlorobenzenes Aryl chlorides Fatty amides Imidolactams Vinylogous esters Tertiary carboxylic acid amides Heteroaromatic compounds Pyrrolines Pyrazoles Secondary alcohols Lactams Secondary carboxylic acid amides Tertiary amines 1,2-diols Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Leucine or derivatives - Phenoxy compound - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Imidolactam - Azole - Heteroaromatic compound - Pyrazole - Pyrroline - Tertiary carboxylic acid amide - Vinylogous ester - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - 1,2-diol - Carboxamide group - Lactam - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organochloride - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary alcohol - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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)

GCK Tchem Glucokinase (0 Activities)

Discover Target: GCK

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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 92 mg/mL (198.73 mM); Ethanol: 92 mg/mL (198.73 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 92
• DMSO(mM) Max Solubility: 198.734149871471
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 462.900 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 462.167 Da
• Monoisotopic Mass: 462.167 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 691.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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