WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 564000
CAS#: 1578153-27-1
Description: RO6889678 is an inhibitor of HBV with a complex ADME profile. RO6889678 showed an intracellular enrichment of 78-fold in hepatocytes, with an apparent intrinsic clearance of 5.2 µl/min per mg protein and uptake and biliary clearances of 2.6 and 1.6 µl/min per mg protein, respectively. The induction potential of RO6889678 on cytochrome P450 (P450) enzymes and transporters at steady state was assessed and cotreatment with ritonavir revealed a complex drug-drug interaction with concurrent P450 inhibition and moderate UDP-glucuronosyltransferase induction.
MedKoo Cat#: 564000
Name: RO6889678
CAS#: 1578153-27-1
Chemical Formula: C21H20ClFN4O5S
Exact Mass: 494.0827
Molecular Weight: 494.92
Elemental Analysis: C, 50.96; H, 4.07; Cl, 7.16; F, 3.84; N, 11.32; O, 16.16; S, 6.48
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
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: 2934.99.03.00
| 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/ |
| In vivo activity: | TBD |
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. |
| In vivo protocol: | TBD |
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.
