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MedKoo Cat#: 555628 | Name: ITMN-4077
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

ITMN 4077 is a macrocyclic inhibitor against Hepatitis C Virus (HCV) NS3 protease (EC50: 2131 nM).

Chemical Structure

ITMN-4077
ITMN-4077
CAS#790305-05-4

Theoretical Analysis

MedKoo Cat#: 555628

Name: ITMN-4077

CAS#: 790305-05-4

Chemical Formula: C26H40N4O8S

Exact Mass: 568.2567

Molecular Weight: 568.69

Elemental Analysis: C, 54.91; H, 7.09; N, 9.85; O, 22.51; S, 5.64

Price and Availability

Size Price Availability Quantity
200mg USD 950.00 2 Weeks
500mg USD 1,650.00 2 Weeks
1g USD 2,450.00 2 Weeks
2g USD 4,650.00 2 Weeks
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Related CAS #
No Data
Synonym
ITMN 4077; ITMN-4077; ITMN4077;
IUPAC/Chemical Name
tert-butyl ((2R,6S,13aS,14aR,16aS,Z)-14a-((cyclopropylsulfonyl)carbamoyl)-2-hydroxy-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl)carbamate
InChi Key
MXGKXZHTCMUVEE-JXUUZEIMSA-N
InChi Code
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
SMILES Code
O=C(OC(C)(C)C)N[C@H]1CCCCC/C=C\[C@@]2([H])[C@](C2)(C(NS(=O)(C3CC3)=O)=O)NC([C@@](C[C@@H](O)C4)([H])N4C1=O)=O
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO
Shelf Life
>3 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info
Product Data
Product Data
Instruction
View handling instruction
Biological target:
ITMN 4077 is a macrocyclic inhibitor against Hepatitis C Virus (HCV) NS3 protease (EC50: 2131 nM).
In vitro activity:
TBD
In vivo activity:
TBD

Preparing Stock Solutions

The following data is based on the product molecular weight 568.69 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol:
TBD
In vitro protocol:
TBD
In vivo protocol:
TBD
Rajagopalan R, Misialek S, Stevens SK, Myszka DG, Brandhuber BJ, Ballard JA, Andrews SW, Seiwert SD, Kossen K. Inhibition and binding kinetics of the hepatitis C virus NS3 protease inhibitor ITMN-191 reveals tight binding and slow dissociative behavior. Biochemistry. 2009 Mar 24;48(11):2559-68. doi: 10.1021/bi900038p. PMID: 19209850.