Metaphit , CAS No.96316-00-6

CAS: 96316-00-6 Cat. No.: M668020 Fórmula: C₁₈H₂₄N₂S Peso molecular: 300.5 PubChem CID: 114745

Synonyms

Metaphit|1-(1-(3-Isothiocyanatophenyl)cyclohexyl)piperidine|1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine|Piperidine, 1-(1-(3-isothiocyanatophenyl)cyclohexyl)-|Piperidine, 1-[1-(3-isothiocyanatophenyl)cyclohexyl]-|METHAPHIT|1-[1-(3-Isothiocyanato)phenyl]cyclohexylpiperidine methanesulfonate salt|1-[1-(3-isothiocyanatophenyl)cyclohexyl]pi-peridine|1-[1-(3-Isothiocyanato-phenyl)-cyclohexyl]-piperidine|1-(1-(3-Isothiocyanato)phenyl)cyclohexylpiperidine

Storage

Room temperature

Especificações

Sinónimos

Metaphit | 1-(1-(3-Isothiocyanatophenyl)cyclohexyl)piperidine | 1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine | Piperidine, 1-(1-(3-isothiocyanatophenyl)cyclohexyl)- | Piperidine, 1-[1-(3-isothiocyanatophenyl)cyclohexyl]- | METHAPHIT | 1-[1-(3-Isothiocyanato)phenyl]cyclohexylpiperidine methanesulfonate salt | 1-[1-(3-isothiocyanatoph Show more

Condições de armazenamento de armazenamento

Room temperature

Tipo de ação

ANTAGONIST

Propriedades do produto

ALogP

5

Nomes e identificadores

Sorrisos canónicos

C1CCC(CC1)(C2=CC(=CC=C2)N=C=S)N3CCCCC3

IUPAC Name

1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine

InChIKey

FGSGBQAQSPSRJK-UHFFFAOYSA-N

INCHI

1S/C18H24N2S/c21-15-19-17-9-7-8-16(14-17)18(10-3-1-4-11-18)20-12-5-2-6-13-20/h7-9,14H,1-6,10-13H2

SMILES isoméricas

C1CCC(CC1)(C2=CC(=CC=C2)N=C=S)N3CCCCC3

PubChem CID

114745

Peso molecular

300.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Cyclohexylamines Piperidines Benzene and substituted derivatives Trialkylamines Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cyclohexylamine - Aralkylamine - Monocyclic benzene moiety - Piperidine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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

Alvos associados (humanos)

PRCP Tchem Lysosomal Pro-X carboxypeptidase (1 Activities)

Discover Target: PRCP

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

PRCP Tchem Lysosomal Pro-X carboxypeptidase (567 Activities)

Discover Target: PRCP

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

Alvos associados (não humanos)

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

Grin1 Glutamate NMDA receptor (6467 Activities)

Discover Target: Grin1

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 300.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 300.166 Da
• Monoisotopic Mass: 300.166 Da
• Topological Polar Surface Area: 47.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 377.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 96316-00-6, the molecular formula is C18H24N2S, and the molecular weight is 300.5 g/mol. InChIKey FGSGBQAQSPSRJK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.