MONNA - Moligand™, ≥98%(HPLC) , Inhibitor of CaCC, CAS No.1572936-83-4, Inhibitor of CaCC

CAS: 1572936-83-4 Cat. No.: M288264 Molecular Weight: 338.31

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

2-[(4-Methoxy-2-naphthalenyl)amino]-5-nitro-benzoic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-[(4-Methoxy-2-naphthalenyl)amino]-5-nitro-benzoic acid

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent TMEM16A (Anoctamin-1) blocker (IC50= 80 nM). Exhibits >100-fold selectivity for TMEM16A over bestrophin-1, CLC2 and CFTR. Induces vasorelaxation of rodent resistance arteries in presence or absence of chloride ions.

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

Mechanism of action

Inhibitor of CaCC

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488202307
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202307
• Canonical Smiles: COC1=CC(=CC2=CC=CC=C21)NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)O
• IUPAC Name: 2-[(4-methoxynaphthalen-2-yl)amino]-5-nitrobenzoic acid
• InChIKey: JIVRLHBAUUZTNC-UHFFFAOYSA-N
• INCHI: 1S/C18H14N2O5/c1-25-17-9-12(8-11-4-2-3-5-14(11)17)19-16-7-6-13(20(23)24)10-15(16)18(21)22/h2-10,19H,1H3,(H,21,22)
• Isomeric SMILES: COC1=CC(=CC2=CC=CC=C21)NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)O
• Molecular Weight: 338.31
• Reaxy-Rn: 26786258
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26786258&ln=

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: Nitrobenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids Naphthalenes Benzoic acids Methoxyanilines Nitrobenzenes Anisoles Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Primary aromatic amines Vinylogous amides Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Secondary amines Organic oxoazanium compounds Organic salts Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Nitrobenzoate - Aminobenzoic acid - Aminobenzoic acid or derivatives - Naphthalene - Methoxyaniline - Nitrobenzene - Benzoic acid - Nitroaromatic compound - Phenol ether - Aniline or substituted anilines - Anisole - Benzoyl - Alkyl aryl ether - Primary aromatic amine - Vinylogous amide - Amino acid or derivatives - Organic nitro compound - Amino acid - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Organic oxygen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organic nitrogen compound - Organonitrogen compound - Organic cation - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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)

ANO1 Tclin Anoctamin-1 (2 Activities)

Discover Target: ANO1

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

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2075 Activities)

Discover Target: CFTR

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

HT-29 (80576 Activities)

Explore this target

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

U2OS (164939 Activities)

Explore this target

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

ANO1 Tclin Anoctamin-1 (229 Activities)

Discover Target: ANO1

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

HEK-293T (167025 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: Solvent:DMSO, Max Conc. mg/mL: 33.83, Max Conc. mM: 100
• Molecular Weight: 338.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 338.09 Da
• Monoisotopic Mass: 338.09 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 494.000
• 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