PF-03814735 - ≥98% , CAS No.942487-16-3

CAS: 942487-16-3 Cat. No.: P127543 분자식: C₂₃H₂₅F₃N₆O₂ 분자량: 474.48

GRADE & PURITY ≥98%

Synonyms

UNII-6V5T4O5758 | NSC801015 | NSC-801015 | DTXSID601025621 | C23H25F3N6O2 | Q27265567 | PF03814735 | PF-03814735 | s2725 | PF 03814735 [WHO-DD] | Z3041529866 | N-(2-((1S,4R)-6-((4-(사이클로부틸아미노)-5-(트리플루오로메틸)피리미딘-2-일)아미노)-1,2,3,4-테트라하이드

Storage

20°C에서 보관

Shipped In

아이스 박스 + 아이스 패드

개요

제품 설명:

PF-03814735 은 강력한 경구용 ATP 경쟁적이고 가역적인 오로라 A 및 오로라 B 억제제로, 각각 0.8 및 0.5 nM의 IC50을 가지고 있습니다.

Specifications

동의어

UNII-6V5T4O5758 | NSC801015 | NSC-801015 | DTXSID601025621 | C23H25F3N6O2 | Q27265567 | PF03814735 | PF-03814735 | s2725 | PF 03814735 [WHO-DD] | Z3041529866 | N-(2-((1S,4R)-6-((4-(사이클로부틸아미노)-5-(트리플루오로메틸)피리미딘-2-일)아미노)-1,2,3,4-테트라하이드

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

오로라 키나제 A 및 B의 ATP 경쟁 억제제(재조합 오로라 B 및 오로라 A의 경우 IC50값은 각각 0.8 및 5 nM입니다). 배양된 MDA-MB-231 세포에서 오로라 B, 히스톤 H3 및 오로라 A의 인산화를 억제합니다(IC50값은 약

보관 조건

20°C에서 보관

배송

아이스 박스 + 아이스 패드

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: CC(=O)NCC(=O)N1C2CCC1C3=C2C=CC(=C3)NC4=NC=C(C(=N4)NC5CCC5)C(F)(F)F
• IUPAC Name: N-[2-[(1R,8S)-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamide
• InChIKey: RYYNGWLOYLRZLK-RBUKOAKNSA-N
• INCHI: 1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1
• 이성체 SMILES: CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1C3=C2C=CC(=C3)NC4=NC=C(C(=N4)NC5CCC5)C(F)(F)F
• WGK 독일: 3
• 분자량: 474.48
• Reaxy-Rn: 24898340
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24898340&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides Tetralins Isoindolines N-acylpyrrolidines Aminopyrimidines and derivatives Imidolactams Tertiary carboxylic acid amides Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Amines Organic oxides Alkyl fluorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Tetralin - Isoindoline - Isoindole or derivatives - N-acylpyrrolidine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Acetamide - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Alkyl halide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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)

AURKA Tchem Aurora kinase A (3 Activities)

Discover Target: AURKA

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

AURKB Tchem Aurora kinase B (3 Activities)

Discover Target: AURKB

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)

Discover Target: AURKB

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

HCT-116 (91556 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

Explore this target

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

관련 대상(비인간)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 47.45, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 9.49, Max Conc. mM: 20
• 분자량: 474.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 474.199 Da
• Monoisotopic Mass: 474.199 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 778.000
• 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

자주 묻는 질문

How should this product be stored?

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

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 942487-16-3, the molecular formula is C23H25F3N6O2, and the molecular weight is 474.48 g/mol. InChIKey RYYNGWLOYLRZLK-RBUKOAKNSA-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.