Cetilistat - Moligand™, ≥98%(HPLC) , Gastric lipase inhibitor, CAS No.282526-98-1, Gastric lipase inhibitor

CAS: 282526-98-1 Cat. No.: C153471 分子式: C₂₅H₃₉NO₃ 分子量: 401.59

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

SCHEMBL367612 | AMY25231 | Betahistine mesilate (JP17) | Cetilistat [INN] | F16711 | ATL962 | ATL-962 | Cametor | CETILISTAT [JAN] | MK-212-HCL | N-(dicyclopropylmethyl)-4,5-dihydrooxazol-2-amine; phosphoric acid | UNII-LC5G1JUA39 | AKOS025248278 | CCG-26

Storage

Room temperature

Shipped In

Normal

概要

Product Describtion:

Cetilistat (ATL-962), an inhibitor of pancreatic lipase, acts as an effective anti-obesity agent. Cetilistat inhibits rat and human pancreatic lipase activity with IC50s of 54.8 nM, and 5.95 nM, respectively.

Specifications

同義語

SCHEMBL367612 | AMY25231 | Betahistine mesilate (JP17) | Cetilistat [INN] | F16711 | ATL962 | ATL-962 | Cametor | CETILISTAT [JAN] | MK-212-HCL | N-(dicyclopropylmethyl)-4,5-dihydrooxazol-2-amine; phosphoric acid | UNII-LC5G1JUA39 | AKOS025248278 | CCG-26

仕様と純度

Moligand™, ≥98%(HPLC)

保管条件

Room temperature

入荷

Normal

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Gastric lipase inhibitor

純度

≥98%(HPLC)

製品の性質

• ALogP: 9.8

名前と識別子

• パブケム・シド: 488196466
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488196466
• カノニカル・スマイル: CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C=C2)C)C(=O)O1
• IUPAC Name: 2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one
• InChIKey: MVCQKIKWYUURMU-UHFFFAOYSA-N
• INCHI: 1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3
• 異性体SMILES: CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C=C2)C)C(=O)O1
• 分子量: 401.59
• Reaxy-Rn: 14110675
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14110675&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Alkyl aryl ethers Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Lactone - Ether - Azacycle - Oxacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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

関連ターゲット（人間）

PNLIP Tclin Pancreatic triacylglycerol lipase (0 Activities)

Discover Target: PNLIP

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Insoluble in DMSO; ≥4.12 mg/mL in EtOH (Need ultrasonic and warming); insoluble in H2O
• 融点（°C）: 72.0 ~76.0 °C
• 分子量: 401.600 g/mol
• XLogP3: 9.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 401.293 Da
• Monoisotopic Mass: 401.293 Da
• Topological Polar Surface Area: 47.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 477.000
• 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

参考文献

1. Jinpeng Liu, Mashooq Khan, Yong Wei, Anna Liu, Tao Wang, Qiongzheng Hu, Li Yu.  (2023)  High-throughput screening of lipase inhibitors as anti-obesity drugs on liquid crystal-infused porous surfaces.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2023.133837]

2. Wenzhe Ji, Dingqiang Lu, Shaoning Yang, Tongqi Liu, Xinxian Wang, Xiuquan Ling.  (2016)  Solubility and solution thermodynamics of cetilistat in water and (acetone, isopropyl alcohol, acetonitrile) binary solvent mixtures.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2016.10.127]