≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Information
BAY-1816032 BAY-1816032 is a potent and oral available inhibitor of budding uninhibited by benzimidazoles 1 (BUB1) kinase with IC50 of 6.1 nM for recombinant catalytic domain of human BUB1. BAY-1816032 has antitumor activity.
Targets
BUB1 (Cell-free assay) 6.1 nM
In vitro
BAY 1816032 is a novel, bioavailable inhibitor of the catalytical activity of the mitotic checkpoint protein BUB1, which is involved in centromere cohesion and attachment error correction. Inhibition of BUB1 sensitizes tumor cells towards paclitaxel and docetaxel, and towards ATR inhibitors and PARP inhibitiors.
In vivo
In xenograft models of triple-negative breast cancer BAY 1816032 in combination with paclitaxel or olaparib strongly delays outgrowth of tumors under treatment as compared to paclitaxel or olaparib single agents.
Cell Research(from reference)
Cell lines：HeLa, SUM-149, MDA-MB-436, NCI-H1299, 22RV1, H4 cells.
Concentrations：0.1 μM to 10 μM
Incubation Time：4 h, 24 h, 48 h, 72 h, 96 h
| ALogP | 4.294 |
|---|---|
| hba_count | 7 |
| HBD Count | 2 |
| Rotatable Bond | 10 |
| Pubchem Sid | 504772898 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504772898 |
| Canonical 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 |
| IUPAC Name | 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol |
| InChIKey | QVOGVAVHOLLLAZ-UHFFFAOYSA-N |
| 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) |
| Isomeric 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 |
| Molecular Weight | 534.51 |
| Reaxy-Rn | 29407396 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29407396&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzopyrazoles |
| Subclass | Indazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indazoles |
| Alternative Parents | Phenoxy compounds Phenol ethers Fluorobenzenes Aminopyrimidines and derivatives Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Aryl fluorides Pyrazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Primary alcohols Organopnictogen compounds Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indazole - Benzopyrazole - Phenoxy compound - Phenol ether - Halobenzene - Fluorobenzene - Aminopyrimidine - Aminopyridine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Pyridine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Secondary amine - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. |
| External Descriptors | Not available |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 H2329056 | Certificate of Analysis | Jun 09, 2026 | B414286 |
| H2329057 | Certificate of Analysis | Jun 09, 2026 | B414286 |
| H2329058 | Certificate of Analysis | Jun 09, 2026 | B414286 |
| H2329059 | Certificate of Analysis | Jun 09, 2026 | B414286 |
| H2329149 | Certificate of Analysis | Jun 09, 2026 | B414286 |
| H2329589 | Certificate of Analysis | Jun 09, 2026 | B414286 |
| H2329597 | Certificate of Analysis | Jun 09, 2026 | B414286 |
| H2329602 | Certificate of Analysis | Jun 09, 2026 | B414286 |
| H2329621 | Certificate of Analysis | Jun 09, 2026 | B414286 |
| H2329701 | Certificate of Analysis | Jun 09, 2026 | B414286 |
| F2511134 | Certificate of Analysis | Aug 10, 2023 | B414286 |
| Solubility | Solubility (25°C) In vitro DMSO: 50 mg/mL (93.54 mM); Water: Insoluble; Ethanol: Insoluble; |
|---|---|
| DMSO(mg / mL) Max Solubility | 50 |
| DMSO(mM) Max Solubility | 93.5436193897214 |
| Water(mg / mL) Max Solubility | ＜1 |
| Molecular Weight | 534.500 g/mol |
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 10 |
| Exact Mass | 534.183 Da |
| Monoisotopic Mass | 534.183 Da |
| Topological Polar Surface Area | 116.000 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 749.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
