PNU 142633 - ≥98%(HPLC) , CAS No.187665-65-2

CAS: 187665-65-2 Cat. No.: P287999 Molecular Weight: 422.53 PubChem CID: 9845148

GRADE & PURITY ≥98%(HPLC)

Synonyms

MS-27421 | 1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)- | AKOS024456892 | (1S)-1-[2-[4-(4-carbamoylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide | PNU-1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MS-27421 | 1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3, 4-dihydro-N-methyl-, (1S)- | AKOS024456892 | (1S)-1-[2-[4-(4-carbamoylphenyl)piperazin-1-yl]ethyl]-N-methyl-3, 4-dihydro-1H-isochromene-6-carboxamide | PNU-1

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Very selective, high affinity 5-HT1Dreceptor agonist (Kivalues are 6 and > 18000 nM at human 5-HT1Dand 5-HT1Breceptors respectively). Inhibits sympathetically-induced tachycardic responses and blocks neurogenic plasma protein extravasationin vivo.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CNC(=O)C1=CC2=C(C=C1)C(OCC2)CCN3CCN(CC3)C4=CC=C(C=C4)C(=O)N
• IUPAC Name: (1S)-1-[2-[4-(4-carbamoylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
• InChIKey: PNTVCCRNJOGKGA-QFIPXVFZSA-N
• INCHI: 1S/C24H30N4O3/c1-26-24(30)19-4-7-21-18(16-19)9-15-31-22(21)8-10-27-11-13-28(14-12-27)20-5-2-17(3-6-20)23(25)29/h2-7,16,22H,8-15H2,1H3,(H2,25,29)(H,26,30)/t22-/m0/s1
• Isomeric SMILES: CNC(=O)C1=CC2=C(C=C1)[C@@H](OCC2)CCN3CCN(CC3)C4=CC=C(C=C4)C(=O)N
• PubChem CID: 9845148
• Molecular Weight: 422.53

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines 2-benzopyrans Aminobenzamides Benzamides Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Aralkylamines N-alkylpiperazines Trialkylamines Primary carboxylic acid amides Secondary carboxylic acid amides Amino acids and derivatives Dialkyl ethers Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminobenzamide - Aminobenzoic acid or derivatives - Benzopyran - Isochromane - 2-benzopyran - Benzamide - Benzoic acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Benzoyl - Tertiary aliphatic/aromatic amine - Aralkylamine - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - Amino acid or derivatives - Secondary carboxylic acid amide - Primary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Ether - Dialkyl ether - Carboxylic acid derivative - Azacycle - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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)

HTR1D Tclin 5-hydroxytryptamine receptor 1D (1 Activities)

Discover Target: HTR1D

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

HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)

Discover Target: HTR1D

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

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Discover Target: HTR2B

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

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: 42.25, Max Conc. mM: 100
• Molecular Weight: 422.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 422.232 Da
• Monoisotopic Mass: 422.232 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 614.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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