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· · COA & SDS すべての製品に適用 · 在庫品は当日出荷 MF63 - ≥98% , CAS No.892549-43-8
Synonyms
2-(6-chloro-3H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile|2-(9-Chloro-1h-Phenanthro[9,10-D]imidazol-2-Yl)benzene-1,3-Dicarbonitrile|2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)-isophthalonitrile|RIOCIGUAT (USP MONOGRAPH)|TG(16:0/18:1(9Z)/16:0)|1,3-Benzenedicarbonitrile, 2-(9-chloro-1H-phenanthro(9,10-d)imidazol-2-yl)-|MF 63|MF63 compound|MF63|MF-63|1,3-Benzenedicarbonitrile, 2-(6-chloro-1H-phenanthro(9,10-d)imidazol-2-yl)-|2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)isophthalonitrile
仕様 同義語
2-(6-chloro-3H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile | 2-(9-Chloro-1h-Phenanthro[9,10-D]imidazol-2-Yl)benzene-1,3-Dicarbonitrile | 2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)-isophthalonitrile | RIOCIGUAT (USP MONOGRAPH) | TG(16:0/18:1(9Z)/16:0) | 1,3-Benzenedicarbonitrile, 2-(9-chloro-1H-phenanthro(9,10-d)imidazo もっと見る
生化学的・生理学的メカニズム
MF63は選択的なmPGES-1阻害剤であり、ブタmPGES-1およびヒトmPGES-1酵素に対するIC50はそれぞれ0.9 nMおよび1.3 nMであった。MF63は、ヒトmPGES-1酵素を他の酵素よりも高い選択性（1000倍以上）で強力に阻害した。
名前と識別子 カノニカル・スマイル
C1=CC=C2C(=C1)C3=C(C=CC(=C3)Cl)C4=C2N=C(N4)C5=C(C=CC=C5C#N)C#N
IUPAC Name
2-(6-chloro-3H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile
InChIKey
BVFLHOOKHPFDCT-UHFFFAOYSA-N
INCHI
1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
異性体SMILES
C1=CC=C2C(=C1)C3=C(C=CC(=C3)Cl)C4=C2N=C(N4)C5=C(C=CC=C5C#N)C#N
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24901687&ln=
詳細データ Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds 分類 Benzimidazoles Subclass Phenylbenzimidazoles Intermediate Tree Nodes Not available Direct Parent Phenylbenzimidazoles Alternative Parents Phenanthrenes and derivatives Phenylimidazoles Chloronaphthalenes Benzonitriles Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Hydrocarbon derivatives Molecular Framework Aromatic heteropolycyclic compounds Substituents Phenylbenzimidazole - Phenanthrene - Chloronaphthalene - 2-phenylimidazole - Naphthalene - Benzonitrile - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Imidazole - Heteroaromatic compound - Azole - Nitrile - Carbonitrile - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Cyanide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound 説明 This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached 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.
3 D構造 関連ターゲット（人間） 関連ターゲット（非人間） 作用メカニズム 証明書（CoA、COO、BSE/TSEと分析図） 化学的性質と物理的性質 溶解度 DMSO 分子量 378.800 g/mol XLogP3 4.800 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3 Rotatable Bond Count 1 Exact Mass 378.067 Da Monoisotopic Mass 378.067 Da Topological Polar Surface Area 76.300 Ų Heavy Atom Count 28 Formal Charge 0 Complexity 667.000 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
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