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Mutant IDH1-IN-3

CAT: 0804-HY-100476Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-100476Size:1 Each
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Description
Mutant IDH1-IN-3 (Compound 1) is a selective allosteric inhibitor of mutant isocitrate dehydrogenase 1 (IDH1) . Mutant IDH1-IN-3 has an IC50 of 13 nM for R132H IDH1. Mutant IDH1-IN-3 inhibits the production of D-2-hydroxyglutaric acid (2HG) in cells. Mutant IDH1-IN-3 can be used in the study of cancer[1].
CAS Number
1648909-73-2
UNSPSC
12352005
Target
Isocitrate Dehydrogenase (IDH)
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cancer
Smiles
OC1=C(CN2C=CN=C2)C=C(C(C)(C)CC(C)(C)C)C=C1CN3C=CN=C3
Molecular Formula
C22H30N4O
Molecular Weight
366.50
References & Citations
[1]Deng G, et al. Selective inhibition of mutant isocitrate dehydrogenase 1 (IDH1) via disruption of a metal binding network by an allosteric small molecule. J Biol Chem. 2015 Jan 9;290 (2) :762-74.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
IDH1

Chemical Information

2,6-Bis(1h-Imidazol-1-Ylmethyl)-4-(2,4,4-Trimethylpentan-2-Yl)phenol
CAS Number1648909-73-2
PubChem CID73427242
IUPAC Name2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
Molecular FormulaC22H30N4O
Molecular Weight366.5
XLogP4.3
Topological Polar Surface Area55.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity447
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)CN2C=CN=C2)O)CN3C=CN=C3
InChI
InChI=1S/C22H30N4O/c1-21(2,3)14-22(4,5)19-10-17(12-25-8-6-23-15-25)20(27)18(11-19)13-26-9-7-24-16-26/h6-11,15-16,27H,12-14H2,1-5H3
InChIKey
PCIJWPBOCDNTJF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,6-Bis(1h-Imidazol-1-Ylmethyl)-4-(2,4,4-Trimethylpentan-2-Yl)phenol
CAS: 1648909-73-2
CID: 73427242
Formula: C22H30N4O
MW: 366.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.5
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass366.24196159
Monoisotopic Mass366.24196159
Topological Polar Surface Area55.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity447
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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