Synonym
JNJ-47117096; JNJ 47117096; JNJ47117096; JNJ-47117096 (trifluoroacetate salt); JNJ-47117096 trifluoroacetate salt;
IUPAC/Chemical Name
2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)benzamide 2,2,2-trifluoroacetate
InChi Key
DBSZBFCNMCPGCJ-UHFFFAOYSA-N
InChi Code
InChI=1S/C21H22N4O2.C2HF3O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18;3-2(4,5)1(6)7/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26);(H,6,7)
SMILES Code
O=C(C1=CC=C(C2=CNN=C2)C=C1OC)NC3=CC=C4C(CCNCC4)=C3.OC(C(F)(F)F)=O
Appearance
To be determined
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
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
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
Preparing Stock Solutions
The following data is based on the
product
molecular weight
476.46
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.
| 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, Johnson CN, Berdini V, Beke L, Bonnet P, Brehmer D, Coyle JE, Day PJ, Frederickson M, Freyne EJ, Gilissen RA, Hamlett CC, Howard S, Meerpoel L, McMenamin R, Patel S, Rees DC, Sharff A, Sommen F, Wu T, Linders JT. Fragment-based discovery of type I inhibitors of maternal embryonic leucine zipper kinase. ACS Med Chem Lett. 2014 May 23;6(1):25-30. doi: 10.1021/ml5001245. PMID: 25589925; PMCID: PMC4291735.
2, Beke L, Kig C, Linders JT, Boens S, Boeckx A, van Heerde E, Parade M, De Bondt A, Van den Wyngaert I, Bashir T, Ogata S, Meerpoel L, Van Eynde A, Johnson CN, Beullens M, Brehmer D, Bollen M. MELK-T1, a small-molecule inhibitor of protein kinase MELK, decreases DNA-damage tolerance in proliferating cancer cells. Biosci Rep. 2015 Oct 2;35(6):e00267. doi: 10.1042/BSR20150194. Erratum in: Biosci Rep. 2018 Nov 30;38(6):BSR-20150194_COR. doi: 10.1042/BSR-20150194_COR. PMID: 26431963; PMCID: PMC4643329.
