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BAY-1436032 (Standard)

CAT: 0804-HY-100020RSize: 1 EachDry Ice: NoHazardous: No
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Description
BAY-1436032 (Standard) is the analytical standard of BAY-1436032. This product is intended for research and analytical applications. BAY-1436032 is a novel pan-mutant isocitrate dehydrogenase 1 (IDH1) inhibitor.
CAS Number
1803274-65-8
Target
Isocitrate Dehydrogenase (IDH) ; Reference Standards
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Cancer
Smiles
O=C(O)CCC1=CC=C2C(N=C(NC3=CC=C(OC(F)(F)F)C=C3)N2[C@H]4CC(C)(C)C[C@@H](C)C4)=C1
Molecular Formula
C26H30F3N3O3
Molecular Weight
489.53
References & Citations
[1]Chaturvedi A, et al. Pan-mutant-IDH1 inhibitor BAY1436032 is highly effective against human IDH1 mutant acute myeloid leukemia in vivo. Leukemia. 2017 Oct;31 (10) :2020-2028.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Bay1436032

Pan-Mutant-IDH1 Inhibitor Bay-1436032 is an orally available pan-inhibitor of mutant forms of the metabolic enzyme isocitrate dehydrogenase type 1 (IDH1; IDH-1; IDH1 [NADP+] soluble), including forms with mutations of arginine 132 (IDH1(R132)), with potential antineoplastic activity. Upon administration, pan-mutant-IDH-1 inhibitor BAY-1436032 specifically inhibits the activity of IDH1 mutant forms, which prevents the formation of the oncometabolite 2-hydroxyglutarate (2HG) from alpha-ketoglutarate (a-KG). This prevents 2HG-mediated signaling and leads to both an induction of cellular differentiation and an inhibition of cellular proliferation in tumor cells expressing IDH1 mutant forms. IDH1 mutations, including IDH1(R132) mutations, are highly expressed in certain malignancies; they initiate and drive cancer growth by both blocking cell differentiation and catalyzing the formation of 2HG.

CAS Number1803274-65-8
PubChem CID118310260
IUPAC Name3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
Molecular FormulaC26H30F3N3O3
Molecular Weight489.5
XLogP7.2
Topological Polar Surface Area76.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity726
SMILES
C[C@H]1C[C@H](CC(C1)(C)C)N2C3=C(C=C(C=C3)CCC(=O)O)N=C2NC4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1
InChIKey
RNMAUIMMNAHKQR-QFBILLFUSA-N
Chemical Structure
2D Structure
2D structure of Bay1436032
CAS: 1803274-65-8
CID: 118310260
Formula: C26H30F3N3O3
MW: 489.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.5
XLogP37.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass489.22392631
Monoisotopic Mass489.22392631
Topological Polar Surface Area76.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity726
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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Alternative Products

CatalogName
GTR19217383-01BAY-1436032
C13472-5mgBAY 1436032
A17059-100BAY-1436032 100mg
A17059-5BAY-1436032 5mg
A17059-25BAY-1436032 25mg
A17059-1BAY-1436032 1mg

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