Synonym
RO6889678; RO-6889678; RO 6889678
IUPAC/Chemical Name
(S)-4-(((R)-6-(2-Chloro-4-fluorophenyl)-5-(methoxycarbonyl)-2-(thiazol-2-yl)-3,6-dihydropyrimidin-4-yl)methyl)morpholine-3-carboxylic acid
InChi Key
QJLRUAVQNXTCMO-RDJZCZTQSA-N
InChi Code
InChI=1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1
SMILES Code
O=C([C@H]1N(CC2=C(C(OC)=O)[C@H](C3=CC=C(F)C=C3Cl)N=C(C4=NC=CS4)N2)CCOC1)O
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
2934.99.03.00
Biological target:
RO6889678 is a highly potent HBV capsid formation inhibitor with a complex absorption, distribution, metabolism, and excretion (ADME) profile. RO6889678 is a potent inducer of CYP3A4 and coregulated proteins in human hepatocytes.
In vitro activity:
RO6889678 is a highly potent inhibitor of HBV capsid formation, with attributes that are favorable for targeting the liver while maintaining moderate peripheral exposure.
Reference: J Pharmacol Exp Ther. 2018 May;365(2):237-248. https://pubmed.ncbi.nlm.nih.gov/29453199/
Preparing Stock Solutions
The following data is based on the
product
molecular weight
494.92
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.
| 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:
1. Kratochwil NA, Triyatni M, Mueller MB, Klammers F, Leonard B, Turley D, Schmaler J, Ekiciler A, Molitor B, Walter I, Gonsard PA, Tournillac CA, Durrwell A, Marschmann M, Jones R, Ullah M, Boess F, Ottaviani G, Jin Y, Parrott NJ, Fowler S. Simultaneous Assessment of Clearance, Metabolism, Induction, and Drug-Drug Interaction Potential Using a Long-Term In Vitro Liver Model for a Novel Hepatitis B Virus Inhibitor. J Pharmacol Exp Ther. 2018 May;365(2):237-248. doi: 10.1124/jpet.117.245712. Epub 2018 Feb 16. PMID: 29453199.
In vitro protocol:
1. Kratochwil NA, Triyatni M, Mueller MB, Klammers F, Leonard B, Turley D, Schmaler J, Ekiciler A, Molitor B, Walter I, Gonsard PA, Tournillac CA, Durrwell A, Marschmann M, Jones R, Ullah M, Boess F, Ottaviani G, Jin Y, Parrott NJ, Fowler S. Simultaneous Assessment of Clearance, Metabolism, Induction, and Drug-Drug Interaction Potential Using a Long-Term In Vitro Liver Model for a Novel Hepatitis B Virus Inhibitor. J Pharmacol Exp Ther. 2018 May;365(2):237-248. doi: 10.1124/jpet.117.245712. Epub 2018 Feb 16. PMID: 29453199.
1: Kratochwil NA, Triyatni M, Mueller MB, Klammers F, Leonard B, Turley D, Schmaler J, Ekiciler A, Molitor B, Walter I, Gonsard PA, Tournillac CA, Durrwell A, Marschmann M, Jones R, Ullah M, Boess F, Ottaviani G, Jin Y, Parrott NJ, Fowler S. Simultaneous Assessment of Clearance, Metabolism, Induction, and Drug-Drug Interaction Potential Using a Long-Term In Vitro Liver Model for a Novel Hepatitis B Virus Inhibitor. J Pharmacol Exp Ther. 2018 May;365(2):237-248. doi: 10.1124/jpet.117.245712. Epub 2018 Feb 16. PubMed PMID: 29453199.
