KY02111 - 10mM in DMSO , CAS No.1118807-13-8

CAS: 1118807-13-8 Cat. No.: K420633 Molecular Weight: 376.86 EC Number: 808-505-5

GRADE & PURITY 10mM in DMSO

Synonyms

EN300-1266069 | UNII-6AXH36YF6M | AS-16445 | DTXSID80429194 | MFCD08483062 | KY02111 | KY-02111 | UNII-A4125MQ8RX | 2-(3-(3,4-Dimethoxyphenyl)propanamido)-6-chlorobenzothiazole | S7096 | AM81229 | C18H17ClN2O3S | N-(6-Chloro-benzothiazol-2-yl)-3-(3,4-dime

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

KY02111 promotes differentiation of hPSCs to cardiomyocytes by inhibiting Wnt signaling, may act downstream of APC and GSK3β.
A Wnt inhibitor.

Specifications

Synonyms

EN300-1266069 | UNII-6AXH36YF6M | AS-16445 | DTXSID80429194 | MFCD08483062 | KY02111 | KY-02111 | UNII-A4125MQ8RX | 2-(3-(3, 4-Dimethoxyphenyl)propanamido)-6-chlorobenzothiazole | S7096 | AM81229 | C18H17ClN2O3S | N-(6-Chloro-benzothiazol-2-yl)-3-(3, 4-dime

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

KY02111 promotes differentiation of human pluripotent stem cells (hPSCs) to cardiomyocytes by inhibiting WNT signaling in hPSCs in a manner that is distinct from that of previously studied WNT inhibitors. The substantial (98%) differentiation of hPSCs to

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CCC(=O)NC2=NC3=C(S2)C=C(C=C3)Cl)OC
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide
• InChIKey: LXFKEVQQSKQXPR-UHFFFAOYSA-N
• INCHI: 1S/C18H17ClN2O3S/c1-23-14-7-3-11(9-15(14)24-2)4-8-17(22)21-18-20-13-6-5-12(19)10-16(13)25-18/h3,5-7,9-10H,4,8H2,1-2H3,(H,20,21,22)
• Isomeric SMILES: COC1=C(C=C(C=C1)CCC(=O)NC2=NC3=C(S2)C=C(C=C3)Cl)OC
• WGK Germany: 3
• Molecular Weight: 376.86
• Reaxy-Rn: 23763295
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23763295&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Benzothiazoles Phenoxy compounds N-arylamides Anisoles Alkyl aryl ethers Fatty amides Aryl chlorides Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - 1,3-benzothiazole - Phenoxy compound - Anisole - Phenol ether - N-arylamide - Alkyl aryl ether - Aryl chloride - Aryl halide - Fatty amide - Fatty acyl - Heteroaromatic compound - Azole - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Ether - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 376.900 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 376.065 Da
• Monoisotopic Mass: 376.065 Da
• Topological Polar Surface Area: 88.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 456.000
• 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