VU 0467485 - ≥98%(HPLC) , CAS No.1451994-10-7

CAS: 1451994-10-7 Cat. No.: V287964 Fórmula: C₁₇H₁₇FN₄O₂S Peso molecular: 360.41 PubChem CID: 89777239

GRADE & PURITY ≥98%(HPLC)

Synonyms

5-Amino-N-[(3-fluoro-4-metoxifenil)metil]-3,4-dimetiltieno[2,3-c]piridazina-6-carboxamida

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Specifications

Sinónimos

5-Amino-N-[(3-fluoro-4-metoxifenil)metil]-3,4-dimetiltieno[2,3-c]piridazina-6-carboxamida

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Modulador alostérico positivo potente e seletivo do recetor M4; potencia a atividade da ACh no M4 (os valores de EC50 são 26,6 e 78,8 nM nos receptores M4 do rato e do homem, respetivamente). Apresenta seletividade para o recetor M4 em relação aos recepto

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Pureza

≥98%(HPLC)

Nomes e identificadores

Sorrisos canónicos

CC1=C(N=NC2=C1C(=C(S2)C(=O)NCC3=CC(=C(C=C3)OC)F)N)C

IUPAC Name

5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

InChIKey

VFNHDIWHQGVWLL-UHFFFAOYSA-N

INCHI

1S/C17H17FN4O2S/c1-8-9(2)21-22-17-13(8)14(19)15(25-17)16(23)20-7-10-4-5-12(24-3)11(18)6-10/h4-6H,7,19H2,1-3H3,(H,20,23)

SMILES isoméricas

CC1=C(N=NC2=C1C(=C(S2)C(=O)NCC3=CC(=C(C=C3)OC)F)N)C

PubChem CID

89777239

Peso molecular

360.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: 2-heteroaryl carboxamides Anisoles Methoxybenzenes Phenoxy compounds Fluorobenzenes Alkyl aryl ethers Aminothiophenes Aryl fluorides Pyridazines and derivatives Heteroaromatic compounds Vinylogous amides Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-heteroaryl carboxamide - Phenoxy compound - Anisole - Phenol ether - Thiophene carboxamide - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aminothiophene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Amine - Primary amine - Organic oxygen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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)

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (1 Activities)

Discover Target: CHRM4

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)

Discover Target: CHRM4

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

CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)

Discover Target: CYP2B6

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

Alvos associados (não humanos)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 7.21, Max Conc. mM: 20
• Peso molecular: 360.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 360.106 Da
• Monoisotopic Mass: 360.106 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 486.000
• 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

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 1451994-10-7, the molecular formula is C??H??FN?O?S, and the molecular weight is 360.41 g/mol. InChIKey VFNHDIWHQGVWLL-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.