HC 067047 - Moligand™, ≥98% , Channel blocker of TRPV4, CAS No.883031-03-6, Channel blocker of TRPV4

CAS: 883031-03-6 Cat. No.: H276201 Molecular Weight: 471.51 EC Number: 694-408-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

C16585 | BDBM50192821 | SCHEMBL15375795 | SMR004703557 | C26H28F3N3O2 | s6637 | [2-methyl-1-[3-(4-morpholinyl) propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1h-pyrrole-3-carboxamide | HMS3743C07 | 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(triflu

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store under desiccating conditions. The product can be stored for up to 12 months.

Application

HC-067047 has been used as a transient receptor potential cation channel subfamily V member 4 (TRPV4) inhibitor:

to study its effects on organoid formation and proliferation in human endometrial tissues

to determine its effects on neuronal survival after intracerebral hemorrhage (ICH)

to study its effects on TRPV4 regulation of angiotensin II receptor type 1 (AT1R) task, phosphorylation and β-arrestin recruitment in choroid plexus

Specifications

Synonyms

C16585 | BDBM50192821 | SCHEMBL15375795 | SMR004703557 | C26H28F3N3O2 | s6637 | [2-methyl-1-[3-(4-morpholinyl) propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1h-pyrrole-3-carboxamide | HMS3743C07 | 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(triflu

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent and selective reversible TRPV4 antagonist (IC 50 values are 17, 48 and 133 nM for mouse, human and rat orthologs, respectively.) Potently inhibits the endogenous TRPV4-mediated response to 4α-PDH (IC 50 = 22 nM). Shows antivasoconstrictive effects

Storage

Store at -20°C, Desiccated

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 TRPV4

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. 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: 504761402
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761402
• Canonical Smiles: CC1=C(C=C(N1CCCN2CCOCC2)C3=CC=CC=C3)C(=O)NC4=CC=CC(=C4)C(F)(F)F
• IUPAC Name: 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
• InChIKey: NCZYSQOTAYFTNM-UHFFFAOYSA-N
• INCHI: 1S/C26H28F3N3O2/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33)
• Isomeric SMILES: CC1=C(C=C(N1CCCN2CCOCC2)C3=CC=CC=C3)C(=O)NC4=CC=CC(=C4)C(F)(F)F
• Molecular Weight: 471.51
• Reaxy-Rn: 24061323
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24061323&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenylpyrroles Trifluoromethylbenzenes Pyrrole carboxamides Morpholines Heteroaromatic compounds Vinylogous amides Amino acids and derivatives Trialkylamines Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - 2-phenylpyrrole - Trifluoromethylbenzene - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Morpholine - Oxazinane - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Amine - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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)

TRPV4 Tchem Transient receptor potential cation channel subfamily V member 4 (10 Activities)

Discover Target: TRPV4

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

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

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol to 50 mM and in DMSO to 100 mM
• Molecular Weight: 471.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 471.213 Da
• Monoisotopic Mass: 471.213 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 650.000
• 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