AZ 13705339 - ≥98%(HPLC) , CAS No.2016806-57-6

CAS: 2016806-57-6 Cat. No.: A288808 분자식: C33H36FN7O3S 분자량: 629.75
주문 가능
등급 & 순도 ≥98%(HPLC)
Synonyms
2-[[[2-[[3-(Ethylsulfonyl)-4-(4-methyl-1-piperazinyl)phenyl]amino]-5-fluoro-4-pyrimidinyl][5-(hydroxymethyl)-2-methylphenyl]amino]methyl]benzonitrile
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
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25mg
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50mg
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100mg
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≥98%(HPLC) 최소한의 기준선 간섭이 필요한 민감한 크로마토그래피 및 분석 워크플로우용.

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보관 및 배송

Store at -20°C Ice chest + Ice pads 출고. 정확한 사양은 로트별 COA를 확인하세요.

📋

품질 문서

SDS, COA, 데이터시트, 사양서를 다운로드할 수 있습니다. 로트별 COA는 로트 번호 조회를 통해 확인할 수 있습니다.

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문헌적 근거

크로마토그래피, 유기 합성 및 교차 커플링 반응 분야의 동료 심사 논문 0편에서 인용되었습니다.

개요

Product Describtion:

AZ13705339 is a highly potent and selective PAK1 inhibitor with IC50s of 0.33 nM and 59 nM for PAK1 and pPAK1, respectively. AZ13705339 has binding affinities to PAK1 and PAK2, with Kds of 0.28 nM and 0.32 nM, respectively. AZ13705339 can be used in the research of cancers.

사양

동의어
2-[[[2-[[3-(Ethylsulfonyl)-4-(4-methyl-1-piperazinyl)phenyl]amino]-5-fluoro-4-pyrimidinyl][5-(hydroxymethyl)-2-methylphenyl]amino]methyl]benzonitrile
사양 및 순도
≥98%(HPLC)
생화학 및 생리적 메커니즘
Highly potent PAK1 and PAK2 inhibitor (IC50values are 0.33 and 6 nM for PAK1 and PAK2, respectively). Displays >7500-fold selectivity for PAK1 over PAK4 (IC50= 2.6 μM).
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.
작업 유형
INHIBITOR
순수함
≥98%(HPLC)
이름과 식별자
Pubchem Sid
정식 스마일
CCS(=O)(=O)C1=C(C=CC(=C1)NC2=NC=C(C(=N2)N(CC3=CC=CC=C3C#N)C4=C(C=CC(=C4)CO)C)F)N5CCN(CC5)C
IUPAC Name
2-[[N-[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(hydroxymethyl)-2-methylanilino]methyl]benzonitrile
InChIKey
WPFLVPJXKWCRQK-UHFFFAOYSA-N
INCHI
1S/C33H36FN7O3S/c1-4-45(43,44)31-18-27(11-12-29(31)40-15-13-39(3)14-16-40)37-33-36-20-28(34)32(38-33)41(21-26-8-6-5-7-25(26)19-35)30-17-24(22-42)10-9-23(30)2/h5-12,17-18,20,42H,4,13-16,21-22H2,1-3H3,(H,36,37,38)
이성체 SMILES
CCS(=O)(=O)C1=C(C=CC(=C1)NC2=NC=C(C(=N2)N(CC3=CC=CC=C3C#N)C4=C(C=CC(=C4)CO)C)F)N5CCN(CC5)C
분자량
629.75
Reaxy-Rn
30500023
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30500023&ln=

문서

📋 안전 데이터 시트(SDS)

위험성, 취급, 보관 및 규제 준수를 포괄하는 종합 문서.

<<<<<<< HEAD SDS 다운로드 → ======= SDS 다운로드 → >>>>>>> release248-p3

✅ 분석 성적서(COA)

로트별 품질 데이터. 로트 번호를 입력하여 정확한 COA를 확인하세요.

COA 조회 →

📊 데이터시트

제품 사양 및 응용 분야에 대한 빠른 참조 요약.

데이터시트 보기 →

🔬 사양서

이 등급의 전체 품질 특성 및 합격 기준.

사양서 보기 →

고급 데이터

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
분류Diazinanes
SubclassPiperazines
Intermediate Tree Nodes Not available
Direct ParentPhenylpiperazines
Alternative Parents N-arylpiperazines  Alkyldiarylamines  Benzenesulfonyl compounds  Dialkylarylamines  Benzylamines  Benzyl alcohols  Benzonitriles  Aniline and substituted anilines  Toluenes  N-methylpiperazines  Halopyrimidines  Aminopyrimidines and derivatives  Imidolactams  Aryl fluorides  Sulfones  Heteroaromatic compounds  Trialkylamines  Secondary amines  Nitriles  Azacyclic compounds  Primary alcohols  Organopnictogen compounds  Organofluorides  Organic oxides  Hydrocarbon derivatives  Aromatic alcohols  
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents Alkyldiarylamine - N-arylpiperazine - Phenylpiperazine - Benzenesulfonyl group - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzylamine - Benzyl alcohol - Benzonitrile - N-alkylpiperazine - N-methylpiperazine - Toluene - Halopyrimidine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Sulfonyl - Sulfone - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary amine - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alcohol - Aromatic heteromonocyclic compound
설명This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
External Descriptors Not available
3D 구조
상호 작용 화학 구조 모델





관련 대상(인간)
YES1 Tclin Tyrosine-protein kinase Yes (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
PAK1 Tchem Serine/threonine-protein kinase PAK 1 (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
PAK2 Tchem Serine/threonine-protein kinase PAK 2 (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
PRKCQ Tchem Protein kinase C theta type (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD3 Tclin Dopamine D3 receptor (14368 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A3 Tclin Dopamine transporter (10535 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKCQ Tchem Protein kinase C theta (3319 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PAK1 Tchem Serine/threonine-protein kinase PAK 1 (2601 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
작용 메커니즘
인증서(CoA, COO, BSE/TSE 및 분석 차트)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot NumberCertificate Type날짜항목
H2303135H2303135Certificate of AnalysisJul 18, 2023 A288808
H2303145H2303145Certificate of AnalysisJul 18, 2023 A288808
H2303154H2303154Certificate of AnalysisJul 18, 2023 A288808
H2303157H2303157Certificate of AnalysisJul 18, 2023 A288808
H2303160H2303160Certificate of AnalysisJul 18, 2023 A288808
화학 및 물리적 특성
용해성Solvent:DMSO, Max Conc. mg/mL: 62.98, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 12.6, Max Conc. mM: 20 with gentle warming
분자량629.700 g/mol
XLogP34.400
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass629.258 Da
Monoisotopic Mass629.258 Da
Topological Polar Surface Area134.000 Ų
Heavy Atom Count45
Formal Charge0
Complexity1090.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
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