LP 922056 - ≥98%(HPLC) , CAS No.1365060-22-5

CAS: 1365060-22-5 Cat. No.: L287036 Molecular Weight: 300.78

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-[(6-Chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)thio]acetic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-[(6-Chloro-7-cyclopropylthieno[3, 2-d]pyrimidin-4-yl)thio]acetic acid

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Notum pectinacetylesterase inhibitor. Activates wnt signallingin vitro(EC50values are 21 nM in human and 55 nM in mouse cell-based assay). Increases cortical bone thickness in mouse model of bone growth.

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.

Action Type

ACTIVATOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CC1C2=C(SC3=C2N=CN=C3SCC(=O)O)Cl
• IUPAC Name: 2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid
• InChIKey: LJYRIWUQISYYHA-UHFFFAOYSA-N
• INCHI: 1S/C11H9ClN2O2S2/c12-10-7(5-1-2-5)8-9(18-10)11(14-4-13-8)17-3-6(15)16/h4-5H,1-3H2,(H,15,16)
• Isomeric SMILES: C1CC1C2=C(SC3=C2N=CN=C3SCC(=O)O)Cl
• Molecular Weight: 300.78
• Reaxy-Rn: 22413901
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22413901&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Alkylarylthioethers Pyrimidines and pyrimidine derivatives Aryl chlorides Thiophenes Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aryl thioether - Alkylarylthioether - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Thiophene - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Azacycle - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

NOTUM Tchem Palmitoleoyl-protein carboxylesterase NOTUM (4 Activities)

Discover Target: NOTUM

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 30.08, Max Conc. mM: 100
• Molecular Weight: 300.800 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 299.979 Da
• Monoisotopic Mass: 299.979 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 343.000
• 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