Merimepodib - Moligand™, ≥98% , Inosine-5'-monophosphate dehydrogenase 1 inhibitor, CAS No.198821-22-6, Inosine-5'-monophosphate dehydrogenase 1 inhibitor

CAS: 198821-22-6 Cat. No.: M413588 Peso molecular: 452.46

GRADE & PURITY Moligand™, ≥98%

Synonyms

PHENETHYLAMINE, beta-METHYL- | A919457 | Merimepodib [USAN:INN] | Merimebodib | 2-Naphthaleneacetic acid, 99% | carbamic acid, [[3-[[[[3-methoxy-4-(5-oxazolyl)phenyl]amino]carbonyl]amino]phenyl]methyl]-, (3S)-tetrahydro-3-furanyl ester | DTXSID70173639 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

Merimepodib Merimepodib (Merimempodib, MMPD, VI-21,497, VX-497) is a potent, specific, and reversible inosine monophosphate dehydrogenase(IMPDH) inhibitor with antiviral activity against hepatitis C virus (HCV) and a variety of DNA and RNA viruses in vitro.Merimepodib is an immunosuppressive agent.

Targets

IMPDH

Specifications

Sinónimos

PHENETHYLAMINE, beta-METHYL- | A919457 | Merimepodib [USAN:INN] | Merimebodib | 2-Naphthaleneacetic acid, 99% | carbamic acid, [[3-[[[[3-methoxy-4-(5-oxazolyl)phenyl]amino]carbonyl]amino]phenyl]methyl]-, (3S)-tetrahydro-3-furanyl ester | DTXSID70173639 |

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Merimepodib (Merimempodib, MMPD, VI-21, 497, VX-497) is a potent, specific, and reversible inosine monophosphate dehydrogenase(IMPDH) inhibitor with antiviral activity against hepatitis C virus (HCV) and a variety of DNA and RNA viruses in vitro.Merimepodi

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inosine-5'-monophosphate dehydrogenase 1 inhibitor

Pureza

≥98%

Propiedades del producto

• ALogP: 1.762
• hba_count: 7
• Recuento HBD: 3
• Enlace rotable: 8

Nombres e identificadores

• Pubchem Sid: 504757378
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757378
• Sonrisas canónicas: COC1=C(C=CC(=C1)NC(=O)NC2=CC=CC(=C2)CNC(=O)OC3CCOC3)C4=CN=CO4
• IUPAC Name: [(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
• InChIKey: JBPUGFODGPKTDW-SFHVURJKSA-N
• INCHI: 1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1
• Isómeros SMILES: COC1=C(C=CC(=C1)NC(=O)NC2=CC=CC(=C2)CNC(=O)O[C@H]3CCOC3)C4=CN=CO4
• Peso molecular: 452.46
• Reaxy-Rn: 11769234
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11769234&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: N-phenylureas Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Tetrahydrofurans Carbamate esters Heteroaromatic compounds Ureas Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - N-phenylurea - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tetrahydrofuran - Carbamic acid ester - Heteroaromatic compound - Urea - Carbonic acid derivative - Ether - Dialkyl ether - Oxacycle - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by 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

Objetivos asociados (humanos)

IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (3 Activities)

Discover Target: IMPDH2

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

IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)

Discover Target: IMPDH2

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

CCRF-CEM (65223 Activities)

Explore this target

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

Huh-7 (12904 Activities)

Explore this target

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

IMPDH1 Tclin Inosine-5'-monophosphate dehydrogenase (IMPDH) (61 Activities)

Discover Target: IMPDH1

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Dengue virus (413 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 90 mg/mL (198.91 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 90
• DMSO (mM) Solubilidad máxima: 198.912611059541
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 452.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 452.17 Da
• Monoisotopic Mass: 452.17 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 652.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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