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ITMN 4077 - 99%, high purity , CAS No.790305-05-4

COA

Grade & Purity:

≥99%

Cas Number: 790305-05-4
Molecular Weight: 568.68
PubChem CID: 58798563

In stock

Item Number

I648250

Grouped product items
SKU	Size	Availability	Price
I648250-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$80.90
I648250-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$120.90
I648250-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$240.90
I648250-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$380.90
I648250-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$600.90

View related series

Amino Acid/Protein Metabolism (1836) Anti-infection (2803) HCV Protease (26) Metabolic Enzyme/Protease (4860) Virus (1811)

Basic Description

Specifications & Purity	≥99%
Biochemical and Physiological Mechanisms	ITMN 4077 is a macrocyclic inhibitor against Hepatitis C Virus ( HCV ) NS3 protease ( EC 50 : 2131 nM).
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	ITMN 4077 is a macrocyclic inhibitor against Hepatitis C Virus ( HCV ) NS3 protease ( EC 50 : 2131 nM) Form:Solid IC50& Target:HCV NS3 protease

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	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 Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Aminosulfonyl compounds Carbamate esters Organosulfonic acids and derivatives Pyrrolidines Lactams Secondary carboxylic acid amides Secondary alcohols Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Carbonyl compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Cyclic alpha peptide - Macrolactam - Alpha-amino acid amide - Alpha-amino acid or derivatives - Cyclopropanecarboxylic acid or derivatives - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Carbamic acid ester - Aminosulfonyl compound - Secondary carboxylic acid amide - Secondary alcohol - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Aliphatic heteropolycyclic compound
Description	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
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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
INCHI	InChI=1S/C26H40N4O8S/c1-25(2,3)38-24(35)27-19-10-8-6-4-5-7-9-16-14-26(16,23(34)29-39(36,37)18-11-12-18)28-21(32)20-13-17(31)15-30(20)22(19)33/h7,9,16-20,31H,4-6,8,10-15H2,1-3H3,(H,27,35)(H,28,32)(H,29,34)/b9-7-/t16-,17-,19+,20+,26-/m1/s1
InChIKey	MXGKXZHTCMUVEE-JXUUZEIMSA-N
Smiles	CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)O)C(=O)NS(=O)(=O)C4CC4
Isomeric 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)O)C(=O)NS(=O)(=O)C4CC4
PubChem CID	58798563
Molecular Weight	568.68

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	DMSO : ≥ 100 mg/mL (175.85 mM)
Molecular Weight	568.700 g/mol
XLogP3	1.600
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	568.257 Da
Monoisotopic Mass	568.257 Da
Topological Polar Surface Area	180.000 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1120.000
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

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