PF-06700841 - Moligand™, ≥95% , Tyrosine-protein kinase JAK1 inhibitor, CAS No.1883299-62-4, Tyrosine-protein kinase JAK1 inhibitor

CAS: 1883299-62-4 Cat. No.: P414192 분자식: C₁₈H₂₁F₂N₇O 분자량: 389.4 EC 번호: 973-126-5 PubChem CID: 118878093

GRADE & PURITY Moligand™, ≥95%

Synonyms

GTPL10459 | UNII-3X8387Q25N | Brepocitinib (USAN) | [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | compound 23 [PMID: 30113844] | 1883299-62-4 | WHO 11169 | Brepociti

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

GTPL10459 | UNII-3X8387Q25N | Brepocitinib (USAN) | [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | compound 23 [PMID: 30113844] | 1883299-62-4 | WHO 11169 | Brepociti

사양 및 순도

Moligand™, ≥95%

생화학 및 생리적 메커니즘

PF-06700841 (PF-841) is a potent inhibitor of Tyk2 and Jak1 with IC50s of 23 nM, 17 nM, 77 nM for Tyk2, Jak1 and Jak2 respectively. It has appropriate in-family selectivity against JAK2 and JAK3. PF-06700841 blocks IL-23 signal transduction by inhibiting

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Tyrosine-protein kinase JAK1 inhibitor

순수함

≥95%

제품 특성

• ALogP: 1.608
• HBD 수: 1
• 회전 가능한 결합: 4

이름과 식별자

• Pubchem Sid: 488202657
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202657
• 정식 스마일: CN1C=C(C=N1)NC2=NC=CC(=N2)N3CC4CCC(C3)N4C(=O)C5CC5(F)F
• IUPAC Name: [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• InChIKey: BUWBRTXGQRBBHG-MJBXVCDLSA-N
• INCHI: 1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1
• 이성체 SMILES: CN1C=C(C=N1)NC2=NC=CC(=N2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F
• 대체 CAS: 2140301-96-6
• PubChem CID: 118878093
• 분자량: 389.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: N-acylpyrrolidines Dialkylarylamines Aminopyrimidines and derivatives Azepanes Imidolactams Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Amino acids and derivatives Secondary amines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - N-acylpyrrolidine - Dialkylarylamine - Aminopyrimidine - Azepane - Cyclopropanecarboxylic acid or derivatives - Pyrimidine - Imidolactam - Azole - Tertiary carboxylic acid amide - Pyrrolidine - Pyrazole - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Secondary amine - Azacycle - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

관련 대상(인간)

TYK2 Tclin Non-receptor tyrosine-protein kinase TYK2 (0 Activities)

Discover Target: TYK2

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (0 Activities)

Discover Target: JAK3

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

JAK1 Tclin Tyrosine-protein kinase JAK1 (0 Activities)

Discover Target: JAK1

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (0 Activities)

Discover Target: JAK2

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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 78 mg/mL (200.3 mM); Ethanol: 78 mg/mL (200.3 mM); Water: Insoluble
• DMSO(mg/mL) 최대 용해도: 78
• DMSO(mM) 최대 용해도: 200.308166409861
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 389.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 389.178 Da
• Monoisotopic Mass: 389.178 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 609.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 ?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 1883299-62-4, the molecular formula is C18H21F2N7O, and the molecular weight is 389.4 g/mol. InChIKey BUWBRTXGQRBBHG-MJBXVCDLSA-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.