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Avotaciclib (sulfate)

CAT: 0804-HY-137432DSize: 1 EachDry Ice: NoHazardous: No
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Description
Avotaciclib (BEY1107) sulfate is an orally active cyclin-dependent kinase 1 (CDK1) inhibitor. Avotaciclib sulfate can inhibit the proliferation and induce apoptosis of tumor cells. Avotaciclib sulfate can be used in the research of cancer such as pancreatic cancer and lung cancer[1][2].
CAS Number
1983984-04-8
Product Name Alternative
BEY1107 (sulfate)
UNSPSC
12352005
Target
Apoptosis; CDK
Type
Reference compound
Related Pathways
Apoptosis; Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/avotaciclib-sulfate.html
Smiles
OC1=CC=C(C2=NC(N)=NC=C2)N=C1C3=NC(N)=NC=C3.O=S(O)(O)=O
Molecular Formula
C13H13N7O5S
Molecular Weight
379.35
References & Citations
[1]Seufferlein T, et, al. Phase I Trials in Pancreatic Cancer. Translational Pancreatic Cancer Research pp 219-232.|[2]Zhang L, et al. Suppression of cyclin-dependent kinase 1 synergizes with checkpoint kinase 2 inhibitor to promote death of non-small cell lung cancer cells with radiotherapeutic resistance. Journal of Radiation Research and Applied Sciences, 2024, 17 (2) : 100900.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
CDK1

Chemical Information

Avotaciclib sulfate
CAS Number1983984-04-8
PubChem CID137308241
IUPAC Name2,6-bis(2-aminopyrimidin-4-yl)pyridin-3-ol;sulfuric acid
Molecular FormulaC13H13N7O5S
Molecular Weight379.35
Topological Polar Surface Area220
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity426
SMILES
C1=CC(=NC(=C1O)C2=NC(=NC=C2)N)C3=NC(=NC=C3)N.OS(=O)(=O)O
InChI
InChI=1S/C13H11N7O.H2O4S/c14-12-16-5-3-8(19-12)7-1-2-10(21)11(18-7)9-4-6-17-13(15)20-9;1-5(2,3)4/h1-6,21H,(H2,14,16,19)(H2,15,17,20);(H2,1,2,3,4)
InChIKey
SOYPPDFOEBVLDG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Avotaciclib sulfate
CAS: 1983984-04-8
CID: 137308241
Formula: C13H13N7O5S
MW: 379.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight379.35
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count2
Exact Mass379.06988771
Monoisotopic Mass379.06988771
Topological Polar Surface Area220 Ų
Heavy Atom Count26
Formal Charge0
Complexity426
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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