PHCCC - ≥98% , CAS No.179068-02-1

CAS: 179068-02-1 Cat. No.: P274879 Molecular Weight: 294.3 EC Number: 110-206-3 PubChem CID: 5866327

GRADE & PURITY ≥98%

Synonyms

AS-53727 | Benzo[b]cyclopropa[e]pyran-1a(1H)-carboxamide,7,7a-dihydro-7-(hydroxyimino)-N-phenyl-, (E)- (9CI) | HY-100409 | CHEBI:91731 | SCHEMBL12648373 | AC-35361 | AKOS024456338 | HMS3676A03 | PHCCC cpd | SR-01000597465-1 | CHA61087 | (7E)-7-hydroxyimin

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Product introduction

PHCCC is a Group I mGluR antagonist with an IC50 of 3 μM. PHCCC is a selective positive modulator of mGlu4 receptor. Antiparkinsonian effect；

Specifications

Synonyms

AS-53727 | Benzo[b]cyclopropa[e]pyran-1a(1H)-carboxamide, 7, 7a-dihydro-7-(hydroxyimino)-N-phenyl-, (E)- (9CI) | HY-100409 | CHEBI:91731 | SCHEMBL12648373 | AC-35361 | AKOS024456338 | HMS3676A03 | PHCCC cpd | SR-01000597465-1 | CHA61087 | (7E)-7-hydroxyimin

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selective allosteric potentiator of mGlu 4 . Anti-Parkinson and anxiolytic effects in vivo . Also antagonist at Group I metabotropic receptors.

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.

Action Type

ANTAGONIST

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: 504763974
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763974
• Canonical Smiles: C1C2C1(OC3=CC=CC=C3C2=NO)C(=O)NC4=CC=CC=C4
• IUPAC Name: (7E)-7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b]chromene-1a-carboxamide
• InChIKey: FPXPIEZPAXSELW-CYVLTUHYSA-N
• INCHI: 1S/C17H14N2O3/c20-16(18-11-6-2-1-3-7-11)17-10-13(17)15(19-21)12-8-4-5-9-14(12)22-17/h1-9,13,21H,10H2,(H,18,20)/b19-15-
• Isomeric SMILES: C1C\2C1(OC3=CC=CC=C3/C2=N/O)C(=O)NC4=CC=CC=C4
• PubChem CID: 5866327
• Molecular Weight: 294.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Anilides N-arylamides Alkyl aryl ethers Cyclopropanecarboxylic acids and derivatives Secondary carboxylic acid amides Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Anilide - N-arylamide - Alkyl aryl ether - Monocyclic benzene moiety - Cyclopropanecarboxylic acid or derivatives - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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)

GRM4 Tchem Metabotropic glutamate receptor 4 (0 Activities)

Discover Target: GRM4

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

GRM5 Tchem Metabotropic glutamate receptor 5 (0 Activities)

Discover Target: GRM5

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

GRM6 Tchem Metabotropic glutamate receptor 6 (0 Activities)

Discover Target: GRM6

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

GRM3 Tchem Metabotropic glutamate receptor 3 (732 Activities)

Discover Target: GRM3

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)

Discover Target: GRM1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

Grm2 Metabotropic glutamate receptor 2 (1326 Activities)

Discover Target: Grm2

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

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: Soluble in DMSO to 100 mM
• Molecular Weight: 294.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 294.1 Da
• Monoisotopic Mass: 294.1 Da
• Topological Polar Surface Area: 70.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 486.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1