EN460 - Moligand™, ≥98%(mixture of isomers) , CAS No.496807-64-8

CAS: 496807-64-8 Cat. No.: E648133 Molecular Weight: 460.79 PubChem CID: 1016023

GRADE & PURITY Moligand™, ≥98%(mixture of isomers)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

Moligand™, ≥98%(mixture of isomers)

Biochemical and Physiological Mechanisms

EN460 is a selective endoplasmic reticulum oxidation 1 (ERO1) inhibitor. EN460 ( IC 50 of 1.9 μM) interacts selectively with the reduced, active form of ERO1α and prevents its reoxidation.

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%(mixture of isomers)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=NN(C3=O)C4=CC(=C(C=C4)Cl)C(=O)O)C(F)(F)F
• IUPAC Name: 2-chloro-5-[(4Z)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
• InChIKey: RSLFQCNAOMQAIH-WJDWOHSUSA-N
• INCHI: 1S/C22H12ClF3N2O4/c23-17-8-6-13(10-15(17)21(30)31)28-20(29)16(19(27-28)22(24,25)26)11-14-7-9-18(32-14)12-4-2-1-3-5-12/h1-11H,(H,30,31)/b16-11-
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC=C(O2)/C=C\3/C(=NN(C3=O)C4=CC(=C(C=C4)Cl)C(=O)O)C(F)(F)F
• PubChem CID: 1016023
• Molecular Weight: 460.79

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: 2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Pyrazolones Aryl chlorides Vinylogous halides Furans Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organochlorides Carbonyl compounds Organofluorides Organonitrogen compounds Organopnictogen compounds Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Halobenzene - Chlorobenzene - Pyrazolinone - Aryl halide - Aryl chloride - Pyrazoline - Vinylogous halide - Furan - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

PBMC (10003 Activities)

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

P4HB Tchem Protein disulfide-isomerase (716 Activities)

Discover Target: P4HB

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

KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)

Discover Target: KDM1A

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

ERO1A Tbio ERO1-like protein alpha (22 Activities)

Discover Target: ERO1A

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

U-266 (527 Activities)

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

MM1.S (1111 Activities)

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

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

• Solubility: DMSO : 12.5 mg/mL (27.13 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 460.800 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 460.044 Da
• Monoisotopic Mass: 460.044 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 809.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1