MedKoo Cat#: 561895 | Name: HEC72702

Description:

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

HEC72702 is a novel Hepatitis B virus capsid inhibitor, based on clinical candidate GLS4. HEC72702 was found to display no induction of the CYP1A2, CYP3A4, or CYP2B6 enzyme at the high concentration of 10 μM. In particular, it demonstrated a good systemic exposure and high oral bioavailability and achieved a viral-load reduction greater than 2 log in a hydrodynamic-injected (HDI) HBV mouse model. HEC72702 has now been selected for further development.

Chemical Structure

HEC72702
HEC72702
CAS#1793063-59-8 (free base)

Theoretical Analysis

MedKoo Cat#: 561895

Name: HEC72702

CAS#: 1793063-59-8 (free base)

Chemical Formula: C24H26BrFN4O5S

Exact Mass: 580.0791

Molecular Weight: 581.46

Elemental Analysis: C, 49.58; H, 4.51; Br, 13.74; F, 3.27; N, 9.64; O, 13.76; S, 5.51

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
1793063-59-8 (free base) 2157509-77-6 (HCl) 2157509-73-2 (mesylate) 2157509-72-1 (citrate)
Synonym
HEC72702; HEC-72702; HEC 72702
IUPAC/Chemical Name
3-((R)-4-(((R)-6-(2-bromo-4-fluorophenyl)-5-(ethoxycarbonyl)-2-(thiazol-2-yl)-3,6-dihydropyrimidin-4-yl)methyl)morpholin-2-yl)propanoic acid
InChi Key
ILFIXUVIBJYIDE-VFNWGFHPSA-N
InChi Code
InChI=1S/C24H26BrFN4O5S/c1-2-34-24(33)20-18(13-30-8-9-35-15(12-30)4-6-19(31)32)28-22(23-27-7-10-36-23)29-21(20)16-5-3-14(26)11-17(16)25/h3,5,7,10-11,15,21H,2,4,6,8-9,12-13H2,1H3,(H,28,29)(H,31,32)/t15-,21+/m1/s1
SMILES Code
O=C(OCC)C1=C(NC(C2=NC=CS2)=N[C@H]1C3=C(Br)C=C(F)C=C3)CN4CCO[C@H](CCC(O)=O)C4
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
>2 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

Preparing Stock Solutions

The following data is based on the product molecular weight 581.46 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
1: Ren Q, Liu X, Yan G, Nie B, Zou Z, Li J, Chen Y, Wei Y, Huang J, Luo Z, Gu B, Goldmann S, Zhang J, Zhang Y. 3-((R)-4-(((R)-6-(2-Bromo-4-fluorophenyl)-5-(ethoxycarbonyl)-2-(thiazol-2-yl)-3,6-dihydropyrimidin-4-yl)methyl)morpholin-2-yl)propanoic Acid (HEC72702), a Novel Hepatitis B Virus Capsid Inhibitor Based on Clinical Candidate GLS4. J Med Chem. 2018 Jan 30. doi: 10.1021/acs.jmedchem.7b01914. [Epub ahead of print] PubMed PMID: 29381358.