ERDRP-0519 - Moligand™,≥98% , CAS No.1374006-96-8

CAS: 1374006-96-8 Cat. No.: E412975 Molecular Weight: 529.58

GRADE & PURITY Moligand™, ≥98%

Synonyms

HY-102074 | 1-Methyl-N-(4-(((2S)-2-(2-(4-morpholinyl)ethyl)-1-piperidinyl)sulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | 1-methyl-N-(4-{[(2S)-2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl]sulfonyl}phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-ca

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ERDRP-0519, a small-molecule Measles virus (MeV) polymerase inhibitor, prevents measles disease in squirrel monkeys (Saimiri sciureus). ERDRP-0519 inhibits morbilliviruses with nanomolar potency.

Specifications

Synonyms

HY-102074 | 1-Methyl-N-(4-(((2S)-2-(2-(4-morpholinyl)ethyl)-1-piperidinyl)sulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | 1-methyl-N-(4-{[(2S)-2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl]sulfonyl}phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-ca

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

ERDRP-0519 is a inhibitor of polymerase that shows efficacy against a lethal morbillivirus infection in a large animal model.

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: CN1C(=CC(=N1)C(F)(F)F)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3CCN4CCOCC4
• IUPAC Name: 2-methyl-N-[4-[(2S)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]sulfonylphenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• InChIKey: JVZHTUQIMBYDSX-SFHVURJKSA-N
• INCHI: 1S/C23H30F3N5O4S/c1-29-20(16-21(28-29)23(24,25)26)22(32)27-17-5-7-19(8-6-17)36(33,34)31-10-3-2-4-18(31)9-11-30-12-14-35-15-13-30/h5-8,16,18H,2-4,9-15H2,1H3,(H,27,32)/t18-/m0/s1
• Isomeric SMILES: CN1C(=CC(=N1)C(F)(F)F)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCC[C@H]3CCN4CCOCC4
• Molecular Weight: 529.58
• Reaxy-Rn: 22583846
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22583846&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds 2-heteroaryl carboxamides Pyrazole-5-carboxamides Morpholines Organosulfonamides Piperidines Heteroaromatic compounds Sulfonyls Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Benzenesulfonamide - Benzenesulfonyl group - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Organosulfonic acid amide - Piperidine - Oxazinane - Morpholine - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Pyrazole - Heteroaromatic compound - Azole - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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

Associated Targets(Human)

Caco-2 (12174 Activities)

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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

Measles morbillivirus (693 Activities)

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

Vero (26788 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 529.600 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 529.197 Da
• Monoisotopic Mass: 529.197 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 842.000
• 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