Determine the necessary mass, volume, or concentration for preparing a solution.
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
Why this grade
Moligand™, ≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
동의어
GS-9674
사양 및 순도
Moligand™, ≥98%
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
AGONIST
작동 메커니즘
Bile acid receptor FXR agonist
순수함
≥98%
제품 특성
| ALogP | 5.3 |
|---|
이름과 식별자
| Pubchem Sid | 528763920 |
|---|---|
| 정식 스마일 | C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)C5(CN(C5)C6=NC=CC(=C6)C(=O)O)O)Cl |
| IUPAC Name | 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid |
| InChIKey | KZSKGLFYQAYZCO-UHFFFAOYSA-N |
| INCHI | 1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36) |
| 이성체 SMILES | C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)C5(CN(C5)C6=NC=CC(=C6)C(=O)O)O)Cl |
| 대체 CAS | 1418274-28-8,2163097-55-8 |
| PubChem CID | 71228883 |
| MeSH 용어 | 2-(3-(2-Chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl)methoxy)phenyl)-3-hydroxy-1-azetidinyl)isonicotinic acid;2-(3-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)phenyl)-3-hydroxyazetidin-1-yl)isonicotinic acid; |
| 분자량 | 586.85 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
- 분류 Azetidines
- Subclass Phenylazetidines
- 분류 Azetidines
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| 분류 | Azetidines |
| Subclass | Phenylazetidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylazetidines |
| Alternative Parents | Pyridinecarboxylic acids Phenoxy compounds Phenol ethers 5-cyclopropylisoxazoles Dichlorobenzenes Dialkylarylamines Alkyl aryl ethers Aminopyridines and derivatives Imidolactams Aryl chlorides Tertiary alcohols Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organochlorides Organic oxides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-phenylazetidine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Phenoxy compound - 5-cyclopropylisoxazole - Cyclopropylisoxazole - 1,3-dichlorobenzene - Phenol ether - Dialkylarylamine - Alkyl aryl ether - Aminopyridine - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Pyridine - Benzenoid - Heteroaromatic compound - Azole - Isoxazole - Tertiary alcohol - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound |
| 설명 | This compound belongs to the class of organic compounds known as phenylazetidines. These are polycyclic aromatic compounds containing a phenyl ring substituted with an azetidine ring. |
| External Descriptors | Not available |
3D 구조
상호 작용 화학 구조 모델
관련 대상(인간)
NR1H4 Tclin Bile acid receptor (2 Activities)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CSNK1D Tchem Casein kinase I delta (4546 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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U2OS (164939 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BRPF1 Tchem Peregrin (2217 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
관련 대상(비인간)
Mapk1 MAP kinase ERK2 (650 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay 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.
| Lot Number | Certificate Type | 날짜 | 항목 |
|---|---|---|---|
 G2418169 | Certificate of Analysis | Apr 11, 2024 | C608562 |
| G2418170 | Certificate of Analysis | Apr 11, 2024 | C608562 |
| G2418171 | Certificate of Analysis | Apr 11, 2024 | C608562 |
| G2418172 | Certificate of Analysis | Apr 11, 2024 | C608562 |
| G2418173 | Certificate of Analysis | Apr 11, 2024 | C608562 |
| G2418174 | Certificate of Analysis | Apr 11, 2024 | C608562 |
| G2418175 | Certificate of Analysis | Apr 11, 2024 | C608562 |
| G2418176 | Certificate of Analysis | Apr 11, 2024 | C608562 |
화학 및 물리적 특성
| 분자량 | 586.800 g/mol |
|---|---|
| XLogP3 | 5.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 8 |
| Exact Mass | 585.063 Da |
| Monoisotopic Mass | 585.063 Da |
| Topological Polar Surface Area | 109.000 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 867.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
솔루션 계산기
리뷰
고객 리뷰
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