MK-8745 - 10mM in DMSO , CAS No.885325-71-3

CAS: 885325-71-3 Cat. No.: M426682 Molecular Weight: 431.91

GRADE & PURITY 10mM in DMSO

Synonyms

(3-Chloro-2-fluorophenyl)[4-[[6-(2-thiazolylamino)-2-pyridinyl]methyl]-1-piperazinyl]-methanone | 1-(3-Chloro-2-fluorobenzoyl)-4-[[6-(2-thiazolylamino)-2-pyridinyl]methyl]-piperazine | 6-[[4-(3-Chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-(thiazol-2-yl

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

(3-Chloro-2-fluorophenyl)[4-[[6-(2-thiazolylamino)-2-pyridinyl]methyl]-1-piperazinyl]-methanone | 1-(3-Chloro-2-fluorobenzoyl)-4-[[6-(2-thiazolylamino)-2-pyridinyl]methyl]-piperazine | 6-[[4-(3-Chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-(thiazol-2-yl

Specifications & Purity

10mM in DMSO

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.

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=NC(=CC=C2)NC3=NC=CS3)C(=O)C4=C(C(=CC=C4)Cl)F
• IUPAC Name: (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]piperazin-1-yl]methanone
• InChIKey: YCRFPWKUUNKNDN-UHFFFAOYSA-N
• INCHI: 1S/C20H19ClFN5OS/c21-16-5-2-4-15(18(16)22)19(28)27-10-8-26(9-11-27)13-14-3-1-6-17(24-14)25-20-23-7-12-29-20/h1-7,12H,8-11,13H2,(H,23,24,25)
• Isomeric SMILES: C1CN(CCN1CC2=NC(=CC=C2)NC3=NC=CS3)C(=O)C4=C(C(=CC=C4)Cl)F
• Molecular Weight: 431.91
• Reaxy-Rn: 11333421
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11333421&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives 6-substituted-2-pyridinylmethylamines Benzamides Benzoyl derivatives Aminopyridines and derivatives Aralkylamines Chlorobenzenes N-alkylpiperazines Fluorobenzenes 2-amino-1,3-thiazoles Aryl chlorides Aryl fluorides Imidolactams Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organochlorides Organofluorides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 6-substituted-2-pyridinylmethylamine - Benzamide - 2-pyridylmethylamine - Benzoyl - Halobenzene - Fluorobenzene - Aminopyridine - N-alkylpiperazine - Chlorobenzene - Aralkylamine - Imidolactam - Piperazine - 1,4-diazinane - Pyridine - Aryl chloride - 1,3-thiazol-2-amine - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Vinylogous halide - Thiazole - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organochloride - Organic nitrogen compound - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
• 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

• Melt Point(°C): 238.52° C (Predicted)
• Molecular Weight: 431.900 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 431.098 Da
• Monoisotopic Mass: 431.098 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 553.000
• 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