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Unesbulin (PTC596) 10mg

CAT: 0628-A19320-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A19320-10Size:10 mg
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CAS Number
1610964-64-1

Chemical Information

Unesbulin

Unesbulin is an orally active inhibitor of the polycomb ring finger oncogene BMI1 (B-cell-specific Moloney murine leukemia virus integration site 1), with potential antineoplastic activity. Upon oral administration, unesbulin targets BMI1 expressed by both tumor cells and cancer stem cells (CSCs), and induces hyper-phosphorylation of BMI1 leading to its degradation. This inhibits BMI1-mediated signal transduction pathways and results in a reduction of proliferation of BMI1-expressing tumor cells. BMI1, a key protein in the polycomb repressive complex 1 (PRC1), is overexpressed in certain tumor cell types, and plays a key role in CSC survival, proliferation and resistance to chemotherapeutics; its expression is associated with increased tumor aggressiveness and a poor prognosis.

CAS Number1610964-64-1
PubChem CID74223469
IUPAC Name5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
Molecular FormulaC19H13F5N6
Molecular Weight420.3
XLogP4.7
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity586
SMILES
CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)C(F)(F)F)F)N)C=C(C=C2)F
InChI
InChI=1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)
InChIKey
TWLWOOPCEXYVBE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Unesbulin
CAS: 1610964-64-1
CID: 74223469
Formula: C19H13F5N6
MW: 420.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.3
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass420.11218525
Monoisotopic Mass420.11218525
Topological Polar Surface Area81.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity586
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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