PF-04455242 - Moligand™, ≥98% , CAS No.1202647-54-8

CAS: 1202647-54-8 Cat. No.: P669255 Fórmula: C₂₁H₂₈N₂O₂S Peso molecular: 372.5 PubChem CID: 44599828

CALIDAD & PUREZA Moligand™, ≥98%

Synonyms

PF-4455242 free base | PF-04455242 | Y3530Z78QD | (1,1'-Biphenyl)-4-methanamine, N-(2-methylpropyl)-2'-(1-pyrrolidinylsulfonyl)- | 2-Methyl-N-((2'-(pyrrolidin-1-ylsulfonyl)-[1,1'-biphenyl]-4-yl)methyl)propan-1-amine | starbld0029788 | PF 04455242

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificaciones

Sinónimos

PF-4455242 free base | PF-04455242 | Y3530Z78QD | (1,1'-Biphenyl)-4-methanamine, N-(2-methylpropyl)-2'-(1-pyrrolidinylsulfonyl)- | 2-Methyl-N-((2'-(pyrrolidin-1-ylsulfonyl)-[1,1'-biphenyl]-4-yl)methyl)propan-1-amine | starbld0029788 | PF 04455242

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥98%

Propiedades del producto

ALogP

3.9

Nombres e identificadores

Pubchem Sid

528766593

Sonrisas canónicas

CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3

IUPAC Name

2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine

InChIKey

OWVIKBRKPCTDEP-UHFFFAOYSA-N

INCHI

1S/C21H28N2O2S/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3

Isómeros SMILES

CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3

PubChem CID

44599828

Peso molecular

372.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Phenylmethylamines Benzylamines Aralkylamines Organosulfonamides Sulfonyls Pyrrolidines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Benzenesulfonamide - Benzenesulfonyl group - Benzylamine - Phenylmethylamine - Aralkylamine - Organosulfonic acid amide - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Secondary amine - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

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

OPRK1 Tclin Kappa-type opioid receptor (3 Activities)

Discover Target: OPRK1

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

OPRM1 Tclin Mu-type opioid receptor (2 Activities)

Discover Target: OPRM1

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

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

Liver microsomes (16955 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

MDCK (10148 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 372.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 372.187 Da
• Monoisotopic Mass: 372.187 Da
• Topological Polar Surface Area: 57.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 515.000
• 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