CM 4620 - Moligand™, ≥99% , Channel blocker of Orai1;Channel blocker of Orai2, CAS No.1713240-67-5, Channel blocker of Orai1;Channel blocker of Orai2

CAS: 1713240-67-5 Cat. No.: C413652 Molecular Weight: 421.76

GRADE & PURITY Moligand™, ≥99%

Synonyms

BS-15636 | CM 4620 | C73294 | BDBM50575336 | SCHEMBL18038390 | 564AW1RR37 | SB18686 | AC-35758 | CM4620 | CM-4620 | N-[5-(6-Chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrazinyl]-2-fluoro-6-methylbenzamide | HY-101942 | N-[5-(6-chloro-2,2-difluoro-1,3-ben

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

CM 4620 CM 4620 is an inhibitor of calcium-release activated calcium-channel (CRAC channel) . CM4620 inhibits Orai1/STIM1-mediated Ca2+ currents and Orai2/STIM1-mediated currents with IC50 of near 120 nM and 900 nM, respectively.

Targets

Orai1/STIM1-mediated Ca2+ currents (Cell-free assay); Orai2/STIM1-mediated currents (Cell-free assay) 120 nM; 900 nM

Specifications

Synonyms

BS-15636 | CM 4620 | C73294 | BDBM50575336 | SCHEMBL18038390 | 564AW1RR37 | SB18686 | AC-35758 | CM4620 | CM-4620 | N-[5-(6-Chloro-2, 2-difluoro-1, 3-benzodioxol-5-yl)-2-pyrazinyl]-2-fluoro-6-methylbenzamide | HY-101942 | N-[5-(6-chloro-2, 2-difluoro-1, 3-ben

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

CM 4620 is an inhibitor of calcium-release activated calcium-channel (CRAC channel). CM4620 inhibits Orai1/STIM1-mediated Ca2+ currents and Orai2/STIM1-mediated currents with IC50 of near 120 nM and 900 nM, respectively.

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

CHANNEL BLOCKER

Mechanism of action

Channel blocker of Orai1;Channel blocker of Orai2

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC=C1)F)C(=O)NC2=NC=C(N=C2)C3=CC4=C(C=C3Cl)OC(O4)(F)F
• IUPAC Name: N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluoro-6-methylbenzamide
• InChIKey: QQMKTHUGOQDEIL-UHFFFAOYSA-N
• INCHI: 1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27)
• Isomeric SMILES: CC1=C(C(=CC=C1)F)C(=O)NC2=NC=C(N=C2)C3=CC4=C(C=C3Cl)OC(O4)(F)F
• Alternate CAS: 1713240-67-5
• MeSH Entry Terms: Auxora;CM 4620;CM-128;CM-4620;CM128;CM4620;N-(5-(6-chloro-2,2-difluorobenzo(d)(1,3)dioxol-5-yl)pyrazin-2-yl)-2-fluoro-6-methylbenzamide;zegocractin
• Molecular Weight: 421.76
• Reaxy-Rn: 30170730
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30170730&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: o-Toluamides Benzodioxoles Benzamides Benzoyl derivatives Fluorobenzenes Pyrazines Imidolactams Aryl fluorides Aryl chlorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - O-toluamide - Toluamide - Benzodioxole - Benzamide - Benzoyl - Toluene - Halobenzene - Fluorobenzene - Imidolactam - Pyrazine - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• 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)

ORAI1 Tchem Calcium release-activated calcium channel protein 1 (1 Activities)

Discover Target: ORAI1

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

ORAI2 Tchem Protein orai-2 (1 Activities)

Discover Target: ORAI2

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

U2OS (164939 Activities)

Explore this target

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

HEK293 (82097 Activities)

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

HEK-293T (167025 Activities)

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

ORAI1 Tchem ORAI1/STIM1 (242 Activities)

Discover Target: ORAI1

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: 100 mg/mL (237.1 mM)
• Molecular Weight: 421.800 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 421.044 Da
• Monoisotopic Mass: 421.044 Da
• Topological Polar Surface Area: 73.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 616.000
• 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