Danoprevir - ≥95% , Hepatitis C virus serine protease, NS3/NS4A inhibitor, CAS No.850876-88-9, Hepatitis C virus serine protease, NS3/NS4A inhibitor

CAS: 850876-88-9 Cat. No.: D127014 Formula: C₃₅H₄₆FN₅O₉S Peso molecolare: 731.85

QUALITÀ & PUREZZA ≥95%

Synonyms

Ganovo | R7227 | UNII-911Z9PCQ5F | CCG-270417 | Danoprevir (ITMN-191) | (3S,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid | BIDD:GT0614 | DANOPREVIR [INN] | ITMN B | 4-Fluoro-1,3-dihydro-2h-isoindole-2-carboxyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifiche

Sinonimi

Ganovo | R7227 | UNII-911Z9PCQ5F | CCG-270417 | Danoprevir (ITMN-191) | (3S,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid | BIDD:GT0614 | DANOPREVIR [INN] | ITMN B | 4-Fluoro-1,3-dihydro-2h-isoindole-2-carboxyl

Specifiche e purezza

≥95%

Meccanismi biochimici e fisiologici

Danoprevir(ITMN 191; ITMN-191; R7227; RO5190591; RG7227) is an inhibitor of the NS3/4A protease.Danoprevir (ITMN 191; ITMN-191; R7227; RO5190591; RG7227)is useful for anti-HCV,anti-cancer.Potent orally available peptidomimetic inhibitor of the NS3/4A prot

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Meccanismo d'azione

Hepatitis C virus serine protease, NS3/NS4A inhibitor

Purezza

≥95%

Proprietà del prodotto

ALogP

3.3

Nomi e identificatori

Pubchem Sid

504766246

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766246

Sorrisi canonici

CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6

IUPAC Name

[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

InChIKey

ZVTDLPBHTSMEJZ-JSZLBQEHSA-N

INCHI

1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1

Isomeri SMILES

CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6

Peso molecolare

731.85

Reaxy-Rn

31131204

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31131204&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Cyclic peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Cyclic peptides
• Alternative Parents: Macrolactams Alpha amino acid amides Isoindoles Isoindolines Aryl fluorides Benzenoids Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Pyrrolidines Organosulfonic acids and derivatives Aminosulfonyl compounds Carbamate esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Lactams Azacyclic compounds Carbonyl compounds Organic oxides Organofluorides Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cyclic alpha peptide - Macrolactam - Alpha-amino acid amide - Alpha-amino acid or derivatives - Isoindoline - Isoindole - Isoindole or derivatives - Aryl fluoride - Aryl halide - Cyclopropanecarboxylic acid or derivatives - Benzenoid - Aminosulfonyl compound - Carbamic acid ester - Tertiary carboxylic acid amide - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxamide group - Secondary carboxylic acid amide - Carbonic acid derivative - Lactam - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organofluoride - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
• 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

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Caco-2 (12174 Activities)

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MT4 (17854 Activities)

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Liver (3974 Activities)

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Obiettivi associati (non umani)

Hdac6 Histone deacetylase 6 (222 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Plasma (328 Activities)

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NS4A Hepatitis C virus serine protease, NS3/NS4A (1215 Activities)

Discover Target: NS4A

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NS3 protease (56 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO 144 mg/mL Water <1 mg/mL Ethanol 144 mg/mL
• Peso molecolare: 731.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 731.3 Da
• Monoisotopic Mass: 731.3 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1530.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1