FIT-039 - Moligand™,≥98% , CAS No.1113044-49-7

CAS: 1113044-49-7 Cat. No.: F413109 Molecular Weight: 315.41

GRADE & PURITY Moligand™, ≥98%

Synonyms

FIT 039 | FIT039 | N-(5-Fluoro-2-(piperidin-1-yl)phenyl)pyridine-4-carbothioamide | N-[5-Fluoro-2-(1-piperidinyl)phenyl]-4-pyridinecarbothioamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

FIT-039 is a selective, ATP-competitive CDK9 inhibitor with an IC50 of 5.8 μM for CKD9/cyclin T1. FIT-039 does not inhibit other CDKs and other kinases. FIT-039 inhibits replication of HSV-1 (IC50 of 0.69 μM), HSV-2, human adenovirus, and human CMV. FIT-039 is a promising antiviral agent for inhibiting drug-resistant HSVs and other DNA viruses.

Specifications

Synonyms

FIT 039 | FIT039 | N-(5-Fluoro-2-(piperidin-1-yl)phenyl)pyridine-4-carbothioamide | N-[5-Fluoro-2-(1-piperidinyl)phenyl]-4-pyridinecarbothioamide

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

FIT-039 is a potent inhibitor of cyclin-dependent kinase 9 (CDK9), suppressing replication of a broad spectrum of DNA viruses through inhibition of mRNA transcription.

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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)C2=C(C=C(C=C2)F)NC(=S)C3=CC=NC=C3
• IUPAC Name: N-(5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide
• InChIKey: VRKZHYSJZOUICG-UHFFFAOYSA-N
• INCHI: 1S/C17H18FN3S/c18-14-4-5-16(21-10-2-1-3-11-21)15(12-14)20-17(22)13-6-8-19-9-7-13/h4-9,12H,1-3,10-11H2,(H,20,22)
• Isomeric SMILES: C1CCN(CC1)C2=C(C=C(C=C2)F)NC(=S)C3=CC=NC=C3
• Molecular Weight: 315.41
• Reaxy-Rn: 37413445
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37413445&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Pyridines and derivatives Aryl fluorides Thioamides Heteroaromatic compounds Thiocarboxylic acid amides Azacyclic compounds Thiocarbonyl compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Thioamide - Tertiary amine - Azacycle - Thiocarboxylic acid amide - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Thiocarbonyl group - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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

Associated Targets(Human)

CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)

Discover Target: CDK9

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

HepG2 (196354 Activities)

Explore this target

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

Associated Targets(non-human)

Cdk4 Cyclin-dependent kinase 4 (3 Activities)

Discover Target: Cdk4

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

Human alphaherpesvirus 1 (11089 Activities)

Explore this target

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

Hepatitis B virus (7925 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: Solubility (25°C) In vitro Ethanol: mg/mL
• Molecular Weight: 315.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 315.121 Da
• Monoisotopic Mass: 315.121 Da
• Topological Polar Surface Area: 60.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 367.000
• 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