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BAY-1816032

CAT: 0804-HY-103020-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-103020-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BAY-1816032, a chemical probe, is a potent and oral available BUB1 (budding uninhibited by benzimidazoles 1) kinase inhibitor with an IC50 of 7 nM.
CAS Number
1891087-61-8
UNSPSC
12352005
Target
Ser/Thr Kinase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/BAY-1816032.html
Purity
99.73
Solubility
DMSO : 25 mg/mL (ultrasonic; warming)
Smiles
COC1=C(NC2=NC(C3=NN(CC4=C(F)C=C(OCCO)C=C4F)C5=C3C=CC=C5)=NC=C2OC)C=CN=C1
Molecular Formula
C27H24F2N6O4
Molecular Weight
534.51
References & Citations
[1]Siemeister G, et al. BAY 1816032, a novel BUB1 kinase inhibitor with potent antitumor activity [abstract]. In: Proceedings of the American Association for Cancer Research Annual Meeting 2017; 2017 Apr 1-5; Ishington, DC. Philadelphia (PA) : AACR; Cancer Res 2017;77 (13 Suppl) :Abstract nr 287. doi:10.1158/1538-7445.AM2017-287
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-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol
CAS Number1891087-61-8
PubChem CID118958833
IUPAC Name2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
Molecular FormulaC27H24F2N6O4
Molecular Weight534.5
XLogP3.4
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity749
SMILES
COC1=CN=C(N=C1NC2=C(C=NC=C2)OC)C3=NN(C4=CC=CC=C43)CC5=C(C=C(C=C5F)OCCO)F
InChI
InChI=1S/C27H24F2N6O4/c1-37-23-13-30-8-7-21(23)32-26-24(38-2)14-31-27(33-26)25-17-5-3-4-6-22(17)35(34-25)15-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-14,36H,9-10,15H2,1-2H3,(H,30,31,32,33)
InChIKey
QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol
CAS: 1891087-61-8
CID: 118958833
Formula: C27H24F2N6O4
MW: 534.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.5
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass534.18270959
Monoisotopic Mass534.18270959
Topological Polar Surface Area116 Ų
Heavy Atom Count39
Formal Charge0
Complexity749
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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Alternative Products

CatalogName
408069BAY-1816032
BB166427-01BAY 1816032
A19868-25BAY-1816032 25mg
A19868-5BAY-1816032 5mg
A19868-200BAY-1816032 200mg
A19868-100BAY-1816032 100mg
A19868-50BAY-1816032 50mg
A19868-10BAY-1816032 10mg
A19868-1BAY-1816032 1mg
A19868-10mM-DBAY-1816032 10mM * 1mL in DMSO

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