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BAY-1436032 1mg

CAT: 0628-A17059-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A17059-1Size:1 mg
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CAS Number
1803274-65-8

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
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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

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GTR19217383-01BAY-1436032
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HY-100020RBAY-1436032 (Standard)
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