PF-4840154 - Moligand™,≥98% , CAS No.1332708-14-1

CAS: 1332708-14-1 Cat. No.: P650704 Molecular Weight: 466.62 PubChem CID: 53380803

GRADE & PURITY Moligand™, ≥98%

Synonyms

N-Benzyl-4-(isobutylamino)-2-[4-(tetrahydropyran-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide | PF 4840154 | SCHEMBL17185544 | F18483 | 1332708-14-1 | N-benzyl-4-(2-methylpropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide | E

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PF-4840154 is a potent, selective agonist of the rat and human TrpA1 channel with EC 50 s of 97 and 23 nM, respectively. PF-4840154 elicits TrpA1-mediated nocifensive behaviour in mouse. 

In Vivo 

PF-4840154 (30 nmol; intraplantar) elicits TrpA1-mediated nocifensive behaviour in mouse . It has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Female CD1 mice (25-30g) (In TrpA1+/+ mice) Dosage: 30 nmol Administration: Intraplantar (i.pl) injection Result: Elicited robust licking behavior. Form:Solid IC50& Target:IC50: 97 nM (rTrpA1), 23 nM (hTrpA1) 

Form:Solid 

IC50& Target:IC50: 97 nM (rTrpA1), 23 nM (hTrpA1)

Specifications

Synonyms

N-Benzyl-4-(isobutylamino)-2-[4-(tetrahydropyran-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide | PF 4840154 | SCHEMBL17185544 | F18483 | 1332708-14-1 | N-benzyl-4-(2-methylpropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide | E

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

PF-4840154 is a potent, selective agonist of the rat and human TrpA1 channel with EC 50 s of 97 and 23 nM, respectively. PF-4840154 elicits TrpA1-mediated nocifensive behaviour in mouse.

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

AGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)CNC1=NC(=NC=C1C(=O)NCC2=CC=CC=C2)N3CCN(CC3)CC4CCCOC4
• IUPAC Name: N-benzyl-4-(2-methylpropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide
• InChIKey: PPANZCQXFYBGHN-UHFFFAOYSA-N
• INCHI: 1S/C26H38N6O2/c1-20(2)15-27-24-23(25(33)28-16-21-7-4-3-5-8-21)17-29-26(30-24)32-12-10-31(11-13-32)18-22-9-6-14-34-19-22/h3-5,7-8,17,20,22H,6,9-16,18-19H2,1-2H3,(H,28,33)(H,27,29,30)
• Isomeric SMILES: CC(C)CNC1=NC(=NC=C1C(=O)NCC2=CC=CC=C2)N3CCN(CC3)CC4CCCOC4
• Alternate CAS: 1332708-14-1
• PubChem CID: 53380803
• MeSH Entry Terms: PF 4840154;PF-4840154;PF4840154
• Molecular Weight: 466.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Pyrimidinecarboxamides Dialkylarylamines Aminopyrimidines and derivatives N-alkylpiperazines Benzene and substituted derivatives Imidolactams Oxanes Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines Amino acids and derivatives Dialkyl ethers Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Pyrimidinecarboxamide - Pyrimidine-5-carboxylic acid or derivatives - Dialkylarylamine - Aminopyrimidine - N-alkylpiperazine - Monocyclic benzene moiety - Oxane - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an 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)

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

Discover Target: TRPA1

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

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

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

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

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

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

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

U2OS (164939 Activities)

Explore this target

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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 : 50 mg/mL (107.15 mM; Need ultrasonic)
• Sensitivity: light & Moisture sensitive
• Molecular Weight: 466.600 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 466.306 Da
• Monoisotopic Mass: 466.306 Da
• Topological Polar Surface Area: 82.600 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 606.000
• 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