MF63 - ≥98% , CAS No.892549-43-8

CAS: 892549-43-8 Cat. No.: M127082 분자식: C₂₃H₁₁ClN₄ 분자량: 378.81

등급 & 순도 ≥98%

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

사양

동의어

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 Show more

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

MF63 is a selective mPGES-1 inhibitor with an IC50 of 0.9 nM and 1.3 nM for pig mPGES-1 and human mPGES-1 enzyme, respectively. MF63 potently inhibited the human mPGES-1 enzyme with a high degree (>1000-fold) of selectivity over other

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

Pubchem Sid

528765451

정식 스마일

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)

이성체 SMILES

C1=CC=C2C(=C1)C3=C(C=CC(=C3)Cl)C4=C2N=C(N4)C5=C(C=CC=C5C#N)C#N

분자량

378.81

Reaxy-Rn

24901687

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24901687&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

PTGES Tchem Prostaglandin E synthase (18 Activities)

Discover Target: PTGES

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TBXAS1 Tchem Thromboxane-A synthase (3355 Activities)

Discover Target: TBXAS1

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

A549 (127892 Activities)

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

PTGES2 Tchem Prostaglandin E synthase 2 (329 Activities)

Discover Target: PTGES2

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

AKR1C3 Tchem Aldo-keto-reductase family 1 member C3 (1414 Activities)

Discover Target: AKR1C3

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

관련 대상(비인간)

PTGES Prostaglandin E synthase (10 Activities)

Discover Target: PTGES

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

Cavia porcellus (23802 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

Rhesus monkey (3147 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

PTGES Microsomal prostaglandin E synthase-1 (1 Activities)

Discover Target: PTGES

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

Blood (6 Activities)

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

SARS-CoV-2 (38078 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO
• 분자량: 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