PK-THPP - Moligand™,≥98% , CAS No.1332454-07-5

CAS: 1332454-07-5 Cat. No.: P286893 Molecular Weight: 468.59 PubChem CID: 53464059

GRADE & PURITY Moligand™, ≥98%

Synonyms

1-[1-[6-([1,1′-Biphenyl]-4-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinyl]-1-butanone | PKTHPP | 1-[1-[6-[[1,1'-Biphenyl]-4-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinyl]-1-butanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PK-THPP is a potent and brain-penetrant TWIK-related acid-sensitive K+ ion channel (K2P9.1 or TASK-3) blocker with IC50s of 35 nM and 300 nM for TASK-3 and TASK-1, respectively. PK-THPP shows no or less activity against other K+ channels. PK-THPP is an effective breathing stimulant and can be used for the study of breathing disorders

Specifications

Synonyms

1-[1-[6-([1, 1′-Biphenyl]-4-ylcarbonyl)-5, 6, 7, 8-tetrahydropyrido[4, 3-d]pyrimidin-4-yl]-4-piperidinyl]-1-butanone | PKTHPP | 1-[1-[6-[[1, 1'-Biphenyl]-4-ylcarbonyl)-5, 6, 7, 8-tetrahydropyrido[4, 3-d]pyrimidin-4-yl]-4-piperidinyl]-1-butanone

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent TASK-3 channel blocker (IC50= 35 and 300 nM for TASK-3 and TASK-1 respectively). Increases breathing rate and induces respiratory alkalosis in rats. PK-THPP is a potent antagonist of tandem pore potassium channel subunit TASK-3 (KCNK9, K2P9.1) with

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCC(=O)C1CCN(CC1)C2=NC=NC3=C2CN(CC3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5
• IUPAC Name: 1-[1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]butan-1-one
• InChIKey: CJZGRIRZVHNUSM-UHFFFAOYSA-N
• INCHI: 1S/C29H32N4O2/c1-2-6-27(34)23-13-16-32(17-14-23)28-25-19-33(18-15-26(25)30-20-31-28)29(35)24-11-9-22(10-12-24)21-7-4-3-5-8-21/h3-5,7-12,20,23H,2,6,13-19H2,1H3
• Isomeric SMILES: CCCC(=O)C1CCN(CC1)C2=NC=NC3=C2CN(CC3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5
• PubChem CID: 53464059
• Molecular Weight: 468.59

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Pyridopyrimidines Benzamides Dialkylarylamines Benzoyl derivatives Aminopyrimidines and derivatives Pyridines and derivatives Piperidines Imidolactams Gamma-amino ketones Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Pyridopyrimidine - Benzamide - Benzoic acid or derivatives - Benzoyl - Dialkylarylamine - Aminopyrimidine - Gamma-aminoketone - Piperidine - Pyridine - Pyrimidine - Imidolactam - Heteroaromatic compound - Tertiary carboxylic acid amide - Ketone - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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)

KCNK3 Tclin Potassium channel subfamily K member 3 (3 Activities)

Discover Target: KCNK3

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

KCNK9 Tclin Potassium channel subfamily K member 9 (3 Activities)

Discover Target: KCNK9

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

HEK-293T (167025 Activities)

Explore this target

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

Kcnk3 Potassium channel subfamily K member 3 (21 Activities)

Discover Target: Kcnk3

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

Kcnk9 Potassium channel subfamily K member 9 (8 Activities)

Discover Target: Kcnk9

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 23.43, Max Conc. mM: 50; Solvent:1eq. HCl, Max Conc. mg/mL: 9.37, Max Conc. mM: 20 with gentle warming
• Molecular Weight: 468.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 468.253 Da
• Monoisotopic Mass: 468.253 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 707.000
• 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