MF-438 - ≥98% , CAS No.921605-87-0

CAS: 921605-87-0 Cat. No.: M413656 Formula: C₁₉H₁₈F₃N₅OS Molecular Weight: 421.44

GRADE & PURITY ≥98%

Synonyms

SB41043 | HI3FN320OX | HY-15822 | BS-45413 | E73480 | AC-36563 | AKOS040742136 | 3-(5-Methyl-1,3,4-thiadiazol-2-yl)-6-{4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl}pyridazine | MF 438 | 2-methyl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

MF-438 MF-438 is a potent and orally bioavailable stearoyl-CoA desaturase 1 (SCD1) inhibitor with IC50 of 2.3 nM for rSCD1.

Targets

rSCD1 (Cell-free assay) 2.3 nM

Specifications

Synonyms

SB41043 | HI3FN320OX | HY-15822 | BS-45413 | E73480 | AC-36563 | AKOS040742136 | 3-(5-Methyl-1,3,4-thiadiazol-2-yl)-6-{4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl}pyridazine | MF 438 | 2-methyl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

MF-438 is a potent bioactive inhibitor of stearoyl-CoA desaturase 1 (SCD1), with an IC50 value of 2.3 nM for rSCD1.

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

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=NN=C(S1)C2=NN=C(C=C2)N3CCC(CC3)OC4=CC=CC=C4C(F)(F)F
• IUPAC Name: 2-methyl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole
• InChIKey: NVUJDKDVOZVALT-UHFFFAOYSA-N
• INCHI: 1S/C19H18F3N5OS/c1-12-23-26-18(29-12)15-6-7-17(25-24-15)27-10-8-13(9-11-27)28-16-5-3-2-4-14(16)19(20,21)22/h2-7,13H,8-11H2,1H3
• Isomeric SMILES: CC1=NN=C(S1)C2=NN=C(C=C2)N3CCC(CC3)OC4=CC=CC=C4C(F)(F)F
• Molecular Weight: 421.44
• Reaxy-Rn: 12652434
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12652434&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Dialkylarylamines Aminopyridazines Alkyl aryl ethers Piperidines Imidolactams Thiadiazoles Heteroaromatic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Dialkylarylamine - Alkyl aryl ether - Aminopyridazine - Piperidine - Pyridazine - Imidolactam - Azole - Heteroaromatic compound - Thiadiazole - Ether - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl 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(Human)

SCD Tchem Acyl-CoA desaturase (1 Activities)

Discover Target: SCD

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

SCD Tchem Acyl-CoA desaturase (1011 Activities)

Discover Target: SCD

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

Liver (3974 Activities)

Explore this target

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

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Scd1 Acyl-CoA desaturase 1 (506 Activities)

Discover Target: Scd1

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

Fads2 Fatty acid desaturase 2 (2 Activities)

Discover Target: Fads2

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

Fads1 Fatty acid desaturase 1 (2 Activities)

Discover Target: Fads1

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

Plasma (328 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 DMSO: 30 mg/mL (71.18 mM); Ethanol: 8 mg/mL (18.98 mM); Water: ˂1 mg/mL
• Molecular Weight: 421.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 421.118 Da
• Monoisotopic Mass: 421.118 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 534.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 921605-87-0, the molecular formula is C19H18F3N5OS, and the molecular weight is 421.44 g/mol. InChIKey NVUJDKDVOZVALT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.