Pafuramidine - Moligand™, ≥98% , CAS No.186953-56-0

CAS: 186953-56-0 Cat. No.: P125387 Molecular Weight: 364.40

GRADE & PURITY Moligand™, ≥98%

Synonyms

H1VG379J2X | 4,4'-(Furan-2,5-diyl)bis(N-methoxybenzimidamide) | N'-methoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide | DB289

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Pafuramidine (DB289) is an orally active proagent of Furamidine. Pafuramidine is a potent anti-parasitic agent, can be used to research trypanosomiasis, Pneumocystis pneumonia and malaria.

Specifications

Synonyms

H1VG379J2X | 4, 4'-(Furan-2, 5-diyl)bis(N-methoxybenzimidamide) | N'-methoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide | DB289

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Description:
IC50 Value: 4.5 nM(In vitro inhibitory activity against Trypanosoma brucei rhodesiense) [4]
DB289 (pafuramidine maleate; 2, 5-bis[4-(N-methoxyamidino)phenyl]furan monomaleate) is a prodrug of DB75 (furamidine dihydro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CON=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NOC)N)N
• IUPAC Name: N'-methoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide
• InChIKey: UKOQVLAXCBRRGH-UHFFFAOYSA-N
• INCHI: 1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)
• Isomeric SMILES: CO/N=C(\N)/C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)/C(=N/OC)/N
• Alternate CAS: 837369-26-3
• Molecular Weight: 364.40
• Reaxy-Rn: 8716624
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8716624&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Diphenylfurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Diphenylfurans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-diphenylfurans
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Amidines Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-diphenylfuran - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Amidine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,5-diphenylfurans. These are organic heterocyclic compounds that contain a furan ring substituted with a phenyl group only the C2- and C5-positions.
• 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

Associated Targets(Human)

Homo sapiens (32628 Activities)

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Caco-2 (12174 Activities)

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HEK293 (82097 Activities)

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Liver microsomes (16955 Activities)

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Liver (3974 Activities)

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Pneumocystis carinii (749 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Trypanosoma brucei rhodesiense (7991 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Plasmodium vivax (152 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: 25°C: DMSO
• Molecular Weight: 364.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 364.154 Da
• Monoisotopic Mass: 364.154 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 477.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1