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

CAS: 1191995-00-2 Cat. No.: D413676 분자식: C₂₂H₂₇ClN₄O₅ 분자량: 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

개요

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

동의어

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

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ALLOSTERIC MODULATOR

작동 메커니즘

Allosteric modulator of Glucokinase

순수함

≥98%

제품 특성

• ALogP: 2.366
• hba_count: 4
• HBD 수: 3
• 회전 가능한 결합: 10

이름과 식별자

• Pubchem Sid: 504771642
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771642
• 정식 스마일: 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
• 이성체 SMILES: CC(C)C[C@@H](C(=O)NC1=NN(C=C1)C[C@H](CO)O)N2CC(=CC2=O)OC3=CC=CC=C3Cl
• 대체 CAS: 1191995-00-2
• MeSH 용어: (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
• 분자량: 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
    • 분류 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
• 분류: 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
• 설명: 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

관련 대상(인간)

GCK Tchem Glucokinase (0 Activities)

Discover Target: GCK

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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 92 mg/mL (198.73 mM); Ethanol: 92 mg/mL (198.73 mM); Water: Insoluble
• DMSO(mg/mL) 최대 용해도: 92
• DMSO(mM) 최대 용해도: 198.734149871471
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 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