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

CAS: 1374006-96-8 Cat. No.: E412975 분자식: C₂₃H₃₀F₃N₅O₄S 분자량: 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

개요

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

동의어

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

사양 및 순도

Moligand™,≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥98%

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: CN1C(=CC(=N1)C(F)(F)F)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCC[C@H]3CCN4CCOCC4
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

Caco-2 (12174 Activities)

Explore this target

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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