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(1R) -IDH889

CAT: 0804-HY-112289B-01Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-112289B-01Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(1R) -IDH889 is the isomer of IDH889 , and can be used as an experimental control. IDH889 is an orally available, brain penetrant, allosteric and mutant specific inhibitor of isocitrate dehydrogenase 1 (IDH1). IDH889 has potent selectivity for IDH1 R132* mutations, with IC50s of 0.02 μM, 0.072 μM and 1.38 μM for IDH1R132H, IDH1R132C and IDH1wt, respectively. IDH889 shows potent cellular inhibition of R-2-hydroxyglutarate (2-HG) production with an IC50 of 0.014 μM[1].
CAS Number
1429179-08-7
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Isocitrate Dehydrogenase (IDH)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/1r-idh889.html
Purity
98.83
Solubility
DMSO : 200 mg/mL (ultrasonic)
Smiles
O=C1OC[C@H](C(C)C)N1C2=NC(N[C@@H](C3=NC=C(C4=CC=C(F)C(C)=C4)C=N3)C)=NC=C2
Molecular Formula
C23H25FN6O2
Molecular Weight
436.48
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Levell JR, et al. Optimization of 3-Pyrimidin-4-yl-oxazolidin-2-ones as Allosteric and Mutant Specific Inhibitors of IDH1. ACS Med Chem Lett. 2016 Dec 16;8 (2) :151-156.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-Oxazolidinone, 3-[2-[[(1R)-1-[5-(4-fluoro-3-methylphenyl)-2-pyrimidinyl]ethyl]amino]-4-pyrimidinyl]-4-(1-methylethyl)-, (4S)-
CAS Number1429179-08-7
PubChem CID89479416
IUPAC Name(4S)-3-[2-[[(1R)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
Molecular FormulaC23H25FN6O2
Molecular Weight436.5
XLogP4.1
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity632
SMILES
CC1=C(C=CC(=C1)C2=CN=C(N=C2)[C@@H](C)NC3=NC=CC(=N3)N4[C@H](COC4=O)C(C)C)F
InChI
InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19-/m1/s1
InChIKey
JDCYIMQAIKEACU-DNVCBOLYSA-N
Chemical Structure
2D Structure
2D structure of 2-Oxazolidinone, 3-[2-[[(1R)-1-[5-(4-fluoro-3-methylphenyl)-2-pyrimidinyl]ethyl]amino]-4-pyrimidinyl]-4-(1-methylethyl)-, (4S)-
CAS: 1429179-08-7
CID: 89479416
Formula: C23H25FN6O2
MW: 436.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass436.20230222
Monoisotopic Mass436.20230222
Topological Polar Surface Area93.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity632
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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