DuP 697 - ≥98% , CAS No.88149-94-4

CAS: 88149-94-4 Cat. No.: D287247 분자식: C17H12BrFO2S2 분자량: 411.3
주문 가능
등급 & 순도 ≥98%
Synonyms
HMS3267J18 | MRWLZPOFPA | Thiophene, 5-bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)- | UNII-MRWLZPOFPA | CPD000466299 | AKOS024456593 | 5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-thiophene | AJFTZWGGHJXZOB-UHFFFAOYSA-N | HMS2232L09
Storage
Store at 2-8°C
Shipped In
Wet ice
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50mg
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100mg
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개요

Product Describtion:

DuP-697 is a member of the vicinal diaryl heterocycles and a potent, irreversible, selective and orally active COX-2 inhibitor (IC50 of 10 nM and 800 nM for human COX-2 and COX-1, respectively). DuP-697 exerts antiproliferative (IC50 of 42.8 nM), antiangiogenic and apoptotic effects on HT29 colorectal cancer cells. DuP-697 inhibits prostaglandin synthesis and has anti-inflammatory, anticancer and antipyretic effects.

사양

동의어
HMS3267J18 | MRWLZPOFPA | Thiophene, 5-bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)- | UNII-MRWLZPOFPA | CPD000466299 | AKOS024456593 | 5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-thiophene | AJFTZWGGHJXZOB-UHFFFAOYSA-N | HMS2232L09
사양 및 순도
≥98%
생화학 및 생리적 메커니즘
Potent and selective inhibitor of cyclooxygenase-2 (IC50values are 10 and 800 nM for COX-2 and COX-1 respectively). Inhibits prostaglandin synthesis and is anti-inflammatoryin vivo. Orally active.
보관 조건
Store at 2-8°C
배송
Wet ice
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작업 유형
ACTIVATOR
순수함
≥98%
이름과 식별자
Pubchem Sid
정식 스마일
CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F
IUPAC Name
5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
InChIKey
AJFTZWGGHJXZOB-UHFFFAOYSA-N
INCHI
1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
이성체 SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F
분자량
411.3
Reaxy-Rn
7386072
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7386072&ln=

고급 데이터

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
분류Benzene and substituted derivatives
SubclassBenzenesulfonyl compounds
Intermediate Tree Nodes Not available
Direct ParentBenzenesulfonyl compounds
Alternative Parents 2,3,5-trisubstituted thiophenes  Fluorobenzenes  Aryl fluorides  Aryl bromides  Sulfones  Heteroaromatic compounds  Organofluorides  Organobromides  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents Benzenesulfonyl group - 2,3,5-trisubstituted thiophene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Heteroaromatic compound - Sulfone - Sulfonyl - Thiophene - Organoheterocyclic compound - Organofluoride - Organobromide - Organohalogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
설명This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
External Descriptors thiophenes
3D 구조
상호 작용 화학 구조 모델





관련 대상(인간)
CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
CYP2C9 Tchem Cytochrome P450 2C9 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
PTGS1 Tclin Prostaglandin G/H synthase 1 (9 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
PTGS2 Tclin Prostaglandin G/H synthase 2 (21 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HUVEC (11049 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGS2 Tclin Cyclooxygenase (1258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
관련 대상(비인간)
Hdac6 Histone deacetylase 6 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella pneumoniae (43867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Acinetobacter baumannii (41033 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cryptococcus neoformans (21258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Canis familiaris (36305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
lef Anthrax lethal factor (7585 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (378 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
D2321947D2321947Certificate of AnalysisMar 20, 2023 D287247
D2321952D2321952Certificate of AnalysisMar 20, 2023 D287247
D2321981D2321981Certificate of AnalysisMar 20, 2023 D287247
D2321982D2321982Certificate of AnalysisMar 20, 2023 D287247
D2321989D2321989Certificate of AnalysisMar 20, 2023 D287247
화학 및 물리적 특성
용해성Solvent:DMSO, Max Conc. mg/mL: 41.13, Max Conc. mM: 100
분자량411.300 g/mol
XLogP35.300
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass409.945 Da
Monoisotopic Mass409.945 Da
Topological Polar Surface Area70.800 Ų
Heavy Atom Count23
Formal Charge0
Complexity491.000
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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