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Mutant IDH1-IN-2

CAT: 0804-HY-18717-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-18717-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Mutant IDH1-IN-2 is a inhibitor of mutant Isocitrate dehydrogenase (IDH) proteins, with IC50 of in LS-MS biochemical assay, IC50 of 16.6 nM in Fluorescence biochemical assay. Target: Mutant IDH1 Mutant IDH1-IN-2 has a neomorphic activity and in the treatment of diseases or disorders associated with such mutant IDH proteins including, but not limited to, cell-proliferation disorders, such as cancer. More bioactivity information in Patent WO 2013046136A1 (Example 224) .
CAS Number
1429176-69-1
UNSPSC
12352005
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/Mutant-IDH1-IN-2.html
Purity
98.50
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C1OC[C@H](C(C)C)N1C2=NC(N[C@H](C3=CC=C(CN4CCC(F)(F)CC4)C=C3)C)=NC=C2
Molecular Formula
C24H31F2N5O2
Molecular Weight
459.53
References & Citations
[1]Huangshu, et al. 3-Pyrimidin-4-yl-oxazolidin-2-ones as inhibitors of mutant IDH and their preparation
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
IDH1

Chemical Information

Mutant IDH1-IN-2
CAS Number1429176-69-1
PubChem CID71515481
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
Molecular FormulaC24H31F2N5O2
Molecular Weight459.5
XLogP4.7
Topological Polar Surface Area70.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity649
SMILES
C[C@@H](C1=CC=C(C=C1)CN2CCC(CC2)(F)F)NC3=NC=CC(=N3)N4[C@H](COC4=O)C(C)C
InChI
InChI=1S/C24H31F2N5O2/c1-16(2)20-15-33-23(32)31(20)21-8-11-27-22(29-21)28-17(3)19-6-4-18(5-7-19)14-30-12-9-24(25,26)10-13-30/h4-8,11,16-17,20H,9-10,12-15H2,1-3H3,(H,27,28,29)/t17-,20+/m0/s1
InChIKey
OCZCXJFDMAWAIM-FXAWDEMLSA-N
Chemical Structure
2D Structure
2D structure of Mutant IDH1-IN-2
CAS: 1429176-69-1
CID: 71515481
Formula: C24H31F2N5O2
MW: 459.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.5
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass459.24458157
Monoisotopic Mass459.24458157
Topological Polar Surface Area70.6 Ų
Heavy Atom Count33
Formal Charge0
Complexity649
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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