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BAY-707 (acetate)

CAT: 0804-HY-112081ASize: 1 EachDry Ice: NoHazardous: No
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Description
BAY-707 acetate is a highly potent and selective substrate-competitive inhibitor of MTH1 with superior cellular target engagement and pharmacokinetic properties.
CAS Number
2223023-19-4
UNSPSC
12352005
Target
DNA/RNA Synthesis
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-programmed cell death
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/bay-707-acetate.html
Smiles
CC(O)=O.CCNC(C1=CC2=C(N3[C@H](COCC3)C)C=CN=C2N1)=O
Molecular Formula
C17H24N4O4
Molecular Weight
348.40
References & Citations
[1]Novel Class of Potent and Cellularly Active Inhibitors Devalidates MTH1 as Broad-Spectrum Cancer Target
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

BAY-707 acetate
CAS Number2223023-19-4
PubChem CID154701644
IUPAC Nameacetic acid;N-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
Molecular FormulaC17H24N4O4
Molecular Weight348.4
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity410
SMILES
CCNC(=O)C1=CC2=C(C=CN=C2N1)N3CCOC[C@@H]3C.CC(=O)O
InChI
InChI=1S/C15H20N4O2.C2H4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2;1-2(3)4/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18);1H3,(H,3,4)/t10-;/m0./s1
InChIKey
GRPQNJVOXMDYLO-PPHPATTJSA-N
Chemical Structure
2D Structure
2D structure of BAY-707 acetate
CAS: 2223023-19-4
CID: 154701644
Formula: C17H24N4O4
MW: 348.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight348.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass348.17975526
Monoisotopic Mass348.17975526
Topological Polar Surface Area108 Ų
Heavy Atom Count25
Formal Charge0
Complexity410
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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