RDR 03785 - Moligand™,≥96% , CAS No.289657-30-3

CAS: 289657-30-3 Cat. No.: R651267 Molecular Weight: 381.35 PubChem CID: 2725942

GRADE & PURITY Moligand™, ≥96%

Synonyms

6-(Morpholino(4-(trifluoromethyl)phenyl)methyl)benzo[d][1,3]dioxol-5-ol

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

RDR 03785 is a covalent MIF inhibitor with an IC 50 of 0.36 μM.

The MIF Antagonist IV, RDR 03785 controls the biological activity of MIF. This small molecule/inhibitor is primarily used for Cell Structure applications.

Specifications

Synonyms

6-(Morpholino(4-(trifluoromethyl)phenyl)methyl)benzo[d][1, 3]dioxol-5-ol

Specifications & Purity

Moligand™, ≥96%

Biochemical and Physiological Mechanisms

RDR 03785 is a covalent MIF inhibitor with an IC 50 of 0.36 μM.

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(C2=CC=C(C=C2)C(F)(F)F)C3=CC4=C(C=C3O)OCO4
• IUPAC Name: 6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol
• InChIKey: AWQPMEGCCWPTRI-UHFFFAOYSA-N
• INCHI: 1S/C19H18F3NO4/c20-19(21,22)13-3-1-12(2-4-13)18(23-5-7-25-8-6-23)14-9-16-17(10-15(14)24)27-11-26-16/h1-4,9-10,18,24H,5-8,11H2
• Isomeric SMILES: C1COCCN1C(C2=CC=C(C=C2)C(F)(F)F)C3=CC4=C(C=C3O)OCO4
• PubChem CID: 2725942
• Molecular Weight: 381.35

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: Benzodioxoles Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Morpholines Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Acetals Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Benzodioxole - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Morpholine - Oxazinane - Tertiary amine - Tertiary aliphatic amine - Acetal - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteropolycyclic 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)

MIF Tchem Macrophage migration inhibitory factor (4 Activities)

Discover Target: MIF

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

MIF Tchem Macrophage migration inhibitory factor (979 Activities)

Discover Target: MIF

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)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

SARS-CoV-2 (38078 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: DMSO : 83.33 mg/mL (218.51 mM; Need ultrasonic)
• Sensitivity: air sensitive
• Molecular Weight: 381.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 381.119 Da
• Monoisotopic Mass: 381.119 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 492.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1