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 分子式: C₃₅H₄₆FN₅O₉S 分子量: 731.85

グレード＆純度 ≥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

仕様

同義語

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

仕様と純度

≥95%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

作用メカニズム

Hepatitis C virus serine protease, NS3/NS4A inhibitor

純度

≥95%

製品の性質

ALogP

3.3

名前と識別子

パブケム・シド

504766246

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体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

分子量

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
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Cyclic peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

関連ターゲット（人間）

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Caco-2 (12174 Activities)

Explore this target

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

MT4 (17854 Activities)

Explore this target

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

Liver (3974 Activities)

Explore this target

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Hepatitis C virus (23859 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

Plasma (328 Activities)

Explore this target

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

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

Discover Target: NS4A

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

NS3 protease (56 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO 144 mg/mL Water <1 mg/mL Ethanol 144 mg/mL
• 分子量: 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