HC-030031 - Moligand™, ≥98% , Gating inhibitor of TRPA1, CAS No.349085-38-7, Gating inhibitor of TRPA1

CAS: 349085-38-7 Cat. No.: H126738 Molecular Weight: 355.39 EC Number: 631-548-4

GRADE & PURITY Moligand™, ≥98%

Synonyms

HC 030031 | HC030031 | FT-0669107 | TOSLAB 829227 | BDBM50318463 | NCGC00378740-04 | Oprea1_280240 | 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl)-N-(4-isopropylphenyl)acetamide | AC-32672 | 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

HC-030031 is a selective TRPA1 channel blocker that antagonizes AITC- and formalin-evoked calcium influx with IC50 of 6.2 μM and 5.3 μM respectively.
A potent and selective TRPA1 inhibitor

Specifications

Synonyms

HC 030031 | HC030031 | FT-0669107 | TOSLAB 829227 | BDBM50318463 | NCGC00378740-04 | Oprea1_280240 | 2-(1, 3-dimethyl-2, 6-dioxo-1, 2, 3, 6-tetrahydropurin-7-yl)-N-(4-isopropylphenyl)acetamide | AC-32672 | 2-(1, 3-Dimethyl-2, 6-dioxo-1, 2, 3, 6-tetrahydro-7H-purin-

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

HC-030031 is a substituted theophylline derivative. Potent and selective ANKTM1 (TRPA1) inhibitor. It antagonizes allyl isothiocyanate (AITC)- and formalin-evoked calcium influx with IC50 values of 6.2 and 5.3 μM respectively. Both inward and outward curr

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

GATING INHIBITOR

Mechanism of action

Gating inhibitor of TRPA1

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. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760400
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760400
• Canonical Smiles: CC(C)C1=CC=C(C=C1)NC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
• InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
• INCHI: 1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
• Isomeric SMILES: CC(C)C1=CC=C(C=C1)NC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C
• WGK Germany: 3
• Molecular Weight: 355.39
• Reaxy-Rn: 12759009
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12759009&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Anilides Cumenes Phenylpropanes N-arylamides Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Lactams Secondary carboxylic acid amides Ureas Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Cumene - Phenylpropane - Anilide - Alkaloid or derivatives - N-arylamide - Pyrimidone - Benzenoid - Pyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Vinylogous amide - Heteroaromatic compound - Azole - Imidazole - Urea - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (11 Activities)

Discover Target: TRPA1

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

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

PDE4B Tclin Phosphodiesterase 4B (2748 Activities)

Discover Target: PDE4B

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

TRPV4 Tchem Transient receptor potential cation channel subfamily V member 4 (774 Activities)

Discover Target: TRPV4

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

PDE7A Tclin Phosphodiesterase 7A (1104 Activities)

Discover Target: PDE7A

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

TRPV3 Tchem Transient receptor potential cation channel subfamily V member 3 (542 Activities)

Discover Target: TRPV3

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

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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

Trpm8 Transient receptor potential cation channel subfamily M member 8 (889 Activities)

Discover Target: Trpm8

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 32 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Refractive Index: 1.65
• Boil Point(°C): 650.65° C
• Melt Point(°C): 221-223°C
• Molecular Weight: 355.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 355.164 Da
• Monoisotopic Mass: 355.164 Da
• Topological Polar Surface Area: 87.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 573.000
• 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

References

1. Jingyun Ding, Huiyan Wang, Zequn Li, Jiangnan Sun, Peng Ding, Xiaomei Chi, Mingfang Yang, Yaqing Chang, Chong Zhao.  (2022)  Digestive Enzyme Activities and Gut Emptying Are Correlated with the Reciprocal Regulation of TRPA1 Ion Channel and Serotonin in the Gut of the Sea Urchin Strongylocentrotus intermedius.  Biology-Basel,  11  (4): (503).  [PMID:35453703] [10.3390/biology11040503]