SBI-115 - ≥97% , CAS No.882366-16-7

CAS: 882366-16-7 Cat. No.: S413642 분자식: C₁₄H₁₃ClN₂O₄S 분자량: 340.78 PubChem CID: 18879973

GRADE & PURITY ≥97%

Synonyms

4-​Pyrimidinecarboxylic acid,5-​chloro-​2-​(ethylsulfonyl)​-​,3-​methylphenyl ester

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

SBI-115 SBI-115 is a novel TGR5 (GPCR19) antagonist. SBI-115 decreases cell proliferation, cholangiocyte spheroid growth and cAMP levels in cystic cholangiocytes.

Targets

TGR5

Specifications

동의어

4-​Pyrimidinecarboxylic acid,5-​chloro-​2-​(ethylsulfonyl)​-​,3-​methylphenyl ester

사양 및 순도

≥97%

생화학 및 생리적 메커니즘

SBI-115 is a novel TGR5 (GPCR19) antagonist. SBI-115 decreases cell proliferation, cholangiocyte spheroid growth and cAMP levels in cystic cholangiocytes.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥97%

제품 특성

• ALogP: 3.458
• 회전 가능한 결합: 5

이름과 식별자

• Pubchem Sid: 508811090
• 정식 스마일: CCS(=O)(=O)C1=NC=C(C(=N1)C(=O)OC2=CC=CC(=C2)C)Cl
• IUPAC Name: (3-methylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
• InChIKey: IJPXOPBVXVPPEW-UHFFFAOYSA-N
• INCHI: 1S/C14H13ClN2O4S/c1-3-22(19,20)14-16-8-11(15)12(17-14)13(18)21-10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3
• 이성체 SMILES: CCS(=O)(=O)C1=NC=C(C(=N1)C(=O)OC2=CC=CC(=C2)C)Cl
• PubChem CID: 18879973
• 분자량: 340.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Pyrimidinecarboxylic acids Phenoxy compounds Toluenes Halopyrimidines Aryl chlorides Vinylogous halides Sulfones Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenol ester - Pyrimidine-6-carboxylic acid or derivatives - Pyrimidine-6-carboxylic acid - Phenoxy compound - Halopyrimidine - Toluene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Vinylogous halide - Sulfonyl - Sulfone - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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: 68 mg/mL (199.54 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg/mL) 최대 용해도: 68
• DMSO(mM) 최대 용해도: 199.542226656494
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 340.800 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 340.028 Da
• Monoisotopic Mass: 340.028 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 494.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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