WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 406495
CAS#: 1355446-05-7
Description: ML309 is a potent inhibitor of R132H mutant IDH1 capable of reducing 2-hydroxyglutarate production in U87 MG glioblastoma cells. ML309 is capable of potent and selective inhibition of mutant IDH1 and effectively lowers cell-based production of 2-HG in a U87MG mutant glioblastoma cell line.
MedKoo Cat#: 406495
Name: ML309
CAS#: 1355446-05-7
Chemical Formula: C29H29FN4O2
Exact Mass: 484.22745
Molecular Weight: 484.56456
Elemental Analysis: C, 71.88; H, 6.03; F, 3.92; N, 11.56; O, 6.60
Synonym: ML309; ML-309; ML 309.
IUPAC/Chemical Name: 2-(2-(1H-benzo[d]imidazol-1-yl)-N-(3-fluorophenyl)acetamido)-N-cyclopentyl-2-(o-tolyl)acetamide
InChi Key: GZLNOSRHZLTDMT-UHFFFAOYSA-N
InChi Code: InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)
SMILES Code: FC1=CC(N(C(CN2C=NC3=C2C=CC=C3)=O)C(C4=CC=CC=C4C)C(NC5CCCC5)=O)=CC=C1
Appearance: white 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, not in water
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
The following data is based on the product molecular weight 484.56456 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: Davis M, Pragani R, Popovici-Muller J, Gross S, Thorne N, Salituro F, Fantin V, Straley K, Su M, Dang L, Simeonov A, Shen M, Boxer MB. ML309: A potent inhibitor of R132H mutant IDH1 capable of reducing 2-hydroxyglutarate production in U87 MG glioblastoma cells. 2012 Apr 16 [updated 2013 May 8]. Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2010-. Available from http://www.ncbi.nlm.nih.gov/books/NBK153220/PubMed PMID: 23905201.
ML309 represents an important compound to study the role of mutant (R132H) IDH1 in cancer cells as well as the metabolic consequences of its expression. As a potent and selective inhibitor of the R132H mutant IDH1 with good cell-based activity, this compound is poised for use in various cellular contexts as well as for potential use in in vivo proof of concept models. The compound has IC50s of 96 nM and >35μM against mutant and wild-type IDH1 respectively, and a 500 nM EC50 in the cell-based 2-hydroxyglutarate production assay. Additionally, ML309 has good in vitro ADME and in vivo PK profile. Though it does not possess significant blood brain barrier (BBB) penetration in healthy mice, use in mice with compromised BBB (as is typically seen in glioblastoma) or the use in AML models is certainly warranted. As a first-in-class molecule with the aforementioned profile, we believe this compound will be quite useful to the scientific community. (http://www.ncbi.nlm.nih.gov/books/NBK153220/#ml309.s1)
ML-309 , a Me-Too version of AGI-5198 is recently added in our website. Their chemical structures are compared side-by-side as the following:
