BMS-3 - ≥98% , CAS No.1338247-30-5

CAS: 1338247-30-5 Cat. No.: B413002 분자식: C₁₇H₁₂Cl₂F₂N₄OS 분자량: 429.27 EC 번호: 110-685-9

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

BMS-3 is a potent LIMK inhibitor with IC50s of 5 nM and 6 nM for LIMK1 and LIMK2, respectively.

Specifications

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

BMS-3 is a potent inhibitor of LIM kinases (LIMKs) with IC50 of 5 nM and 6 nM for LIMK1 and LIMK2, respectively.

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%

이름과 식별자

• Pubchem Sid: 528763471
• 정식 스마일: C1CC1C(=O)NC2=NC=C(S2)C3=CC(=NN3C4=C(C=CC=C4Cl)Cl)C(F)F
• IUPAC Name: N-[5-[2-(2,6-dichlorophenyl)-5-(difluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
• InChIKey: YBGGBHCJSAEIAS-UHFFFAOYSA-N
• INCHI: 1S/C17H12Cl2F2N4OS/c18-9-2-1-3-10(19)14(9)25-12(6-11(24-25)15(20)21)13-7-22-17(27-13)23-16(26)8-4-5-8/h1-3,6-8,15H,4-5H2,(H,22,23,26)
• 이성체 SMILES: C1CC1C(=O)NC2=NC=C(S2)C3=CC(=NN3C4=C(C=CC=C4Cl)Cl)C(F)F
• 분자량: 429.27
• Reaxy-Rn: 24178548
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24178548&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: N-arylamides Dichlorobenzenes 2,5-disubstituted thiazoles Cyclopropanecarboxylic acids and derivatives Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - 1,3-dichlorobenzene - N-arylamide - 2,5-disubstituted 1,3-thiazole - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Cyclopropanecarboxylic acid or derivatives - Heteroaromatic compound - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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)

LIMK1 Tchem LIM domain kinase 1 (2329 Activities)

Discover Target: LIMK1

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

LIMK2 Tchem LIM domain kinase 2 (949 Activities)

Discover Target: LIMK2

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 429.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 428.008 Da
• Monoisotopic Mass: 428.008 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 549.000
• 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