PRN694 - Moligand™ , Inhibitor of BLK proto-oncogene; Src family tyrosine kinase;Inhibitor of BMX non-receptor tyrosine kinase;Inhibitor of Bruton tyrosine kinase;Inhibitor of IL2 inducible T cell kinase;Inhibitor of Janus kinase 3;Inhibitor of tec protei, Inhibitor of BLK proto-oncogene; Src family tyrosine kinase;Inhibitor of BMX non-receptor tyrosine kinase;Inhibitor of Bruton tyrosine kinase;Inhibitor of IL2 inducible T cell kinase;Inhibitor of Janus kinase 3;Inhibitor of tec protein tyrosine kinase;Inh

CAS: 1575818-46-0 Cat. No.: P612926 PubChem CID: 90044055

GRADE & PURITY Moligand™

Synonyms

5-(Difluoromethyl)-N-(5-((((2S)-3,3-dimethylbutan-2-yl)amino)methyl)-1-(((2R)-1-prop-2-enoylpyrrolidin-2-yl)methyl)benzimidazol-2-yl)thiophene-2-carboxamide | GTPL9285 | 5-(Difluoromethyl)-N-(1-(((2R)-1-(1-oxo-2-propen-1-yl)-2-pyrrolidinyl)methyl)-5-((((1

Storage

Room temperature

Specifications

Sinónimos

5-(Difluoromethyl)-N-(5-((((2S)-3,3-dimethylbutan-2-yl)amino)methyl)-1-(((2R)-1-prop-2-enoylpyrrolidin-2-yl)methyl)benzimidazol-2-yl)thiophene-2-carboxamide | GTPL9285 | 5-(Difluoromethyl)-N-(1-(((2R)-1-(1-oxo-2-propen-1-yl)-2-pyrrolidinyl)methyl)-5-((((1

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of BLK proto-oncogene; Src family tyrosine kinase;Inhibitor of BMX non-receptor tyrosine kinase;Inhibitor of Bruton tyrosine kinase;Inhibitor of IL2 inducible T cell kinase;Inhibitor of Janus kinase 3;Inhibitor of tec protein tyrosine kinase;Inh

Nomes e identificadores

Sorrisos canónicos

C=CC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2c1ccc(c2)CN[C@H](C(C)(C)C)C

IUPAC Name

5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide

InChIKey

NXTKFBGDLDPFLB-PKOBYXMFSA-N

INCHI

1S/C28H35F2N5O2S/c1-6-24(36)34-13-7-8-19(34)16-35-21-10-9-18(15-31-17(2)28(3,4)5)14-20(21)32-27(35)33-26(37)23-12-11-22(38-23)25(29)30/h6,9-12,14,17,19,25,31H,1,7-8,13,15-16H2,2-5H3,(H,32,33,37)/t17-,19+/m0/s1

SMILES isoméricas

C[C@@H](C(C)(C)C)NCC1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC=C(S3)C(F)F)C[C@H]4CCCN4C(=O)C=C

PubChem CID

90044055

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Thiophene carboxamides 2-heteroaryl carboxamides N-acylpyrrolidines 2,5-disubstituted thiophenes Aralkylamines N-substituted imidazoles Benzenoids Tertiary carboxylic acid amides Acrylic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Dialkylamines Hydrocarbon derivatives Organofluorides Alkyl fluorides Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - 2-heteroaryl carboxamide - N-acylpyrrolidine - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,5-disubstituted thiophene - Aralkylamine - N-substituted imidazole - Benzenoid - Azole - Imidazole - Acrylic acid or derivatives - Pyrrolidine - Tertiary carboxylic acid amide - Thiophene - Heteroaromatic compound - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Secondary amine - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Organooxygen compound - Organic oxygen compound - Alkyl halide - Amine - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Alkyl fluoride - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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)

TXK Tchem Tyrosine-protein kinase TXK (1 Activities)

Discover Target: TXK

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

ITK Tclin Tyrosine-protein kinase ITK/TSK (2 Activities)

Discover Target: ITK

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (1 Activities)

Discover Target: JAK3

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

TEC Tchem Tyrosine-protein kinase Tec (1 Activities)

Discover Target: TEC

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

BTK Tclin Tyrosine-protein kinase BTK (1 Activities)

Discover Target: BTK

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

BMX Tchem Cytoplasmic tyrosine-protein kinase BMX (1 Activities)

Discover Target: BMX

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

BLK Tchem Tyrosine-protein kinase Blk (1 Activities)

Discover Target: BLK

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 543.700 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 543.248 Da
• Monoisotopic Mass: 543.248 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 856.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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 Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 1575818-46-0. InChIKey NXTKFBGDLDPFLB-PKOBYXMFSA-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.