A939572 - ≥95% , CAS No.1032229-33-6

CAS: 1032229-33-6 Cat. No.: S275175 Molecular Weight: 387.86 PubChem CID: 24905400

GRADE & PURITY ≥95%

Synonyms

BDBM50261716 | C71136 | AKOS022179820 | 1032229-33-6 | SCHEMBL14554165 | BCP27670 | DTXSID40648006 | 1-Piperidinecarboxamide,4-(2-chlorophenoxy)-N-[3-[(methylamino)carbonyl]phenyl]- | FT-0741571 | SCD inhibitor | A939572 | A-939572 | HY-50709 | stearoyl-C

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

A939572 is stearoyl-CoA desaturase1 (SCD1) inhibitor with IC50 values of <4 nM for mSCD1 and 37 nM for hSCD1.

Specifications

Synonyms

BDBM50261716 | C71136 | AKOS022179820 | 1032229-33-6 | SCHEMBL14554165 | BCP27670 | DTXSID40648006 | 1-Piperidinecarboxamide, 4-(2-chlorophenoxy)-N-[3-[(methylamino)carbonyl]phenyl]- | FT-0741571 | SCD inhibitor | A939572 | A-939572 | HY-50709 | stearoyl-C

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Potent, selective SCD1 (stearoyl-CoA desaturase 1) inhibitor (IC 50 = 4.5 nM). Inhibits the conversion of saturated, long-chain fatty acyl-CoAs to monounsaturated, long-chain fatty acyl-CoAs in vitro , when heptadecanoic acid and palmitic acid are used as

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504769907
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769907
• Canonical Smiles: CNC(=O)C1=CC(=CC=C1)NC(=O)N2CCC(CC2)OC3=CC=CC=C3Cl
• IUPAC Name: 4-(2-chlorophenoxy)-N-[3-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
• InChIKey: DPYTYQFYDLYWHZ-UHFFFAOYSA-N
• INCHI: 1S/C20H22ClN3O3/c1-22-19(25)14-5-4-6-15(13-14)23-20(26)24-11-9-16(10-12-24)27-18-8-3-2-7-17(18)21/h2-8,13,16H,9-12H2,1H3,(H,22,25)(H,23,26)
• Isomeric SMILES: CNC(=O)C1=CC(=CC=C1)NC(=O)N2CCC(CC2)OC3=CC=CC=C3Cl
• PubChem CID: 24905400
• Molecular Weight: 387.86

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Benzamides Piperidinecarboxamides Benzoyl derivatives Phenol ethers Phenoxy compounds Chlorobenzenes Alkyl aryl ethers Aryl chlorides Ureas Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Benzamide - Piperidinecarboxamide - 1-piperidinecarboxamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Urea - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Ether - Organoheterocyclic compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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CYB5A Tbio Cytochrome b5 (5 Activities)

Discover Target: CYB5A

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Liver (3974 Activities)

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Plasma (328 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol to 10 mM and in DMSO to 100 mM
• Molecular Weight: 387.900 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 387.135 Da
• Monoisotopic Mass: 387.135 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 511.000
• 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