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PolQi1

CAT: 0931-T89335-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T89335-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2607139-80-8
Target
DNA/RNA Synthesis
Related Pathways
DNA Damage/DNA Repair, Cell Cycle/Checkpoint
Purity
0.9897
Bioactivity
PolQi1 is a highly efficient and selective PolΘ (DNA polymerase theta) inhibitor with an IC50 of 2 nM, showing potential for cancer therapy.
Smiles
C(N(C)C1=C(F)C(Cl)=C(F)C=C1)(=O)[C@H]2N(C(=O)NC2)C3=CC(C(F)(F)F)=CC(C)=N3
Molecular Formula
C18H14ClF5N4O2
Molecular Weight
448.77
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PolQi1
CAS Number2607139-80-8
PubChem CID156068991
IUPAC Name(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
Molecular FormulaC18H14ClF5N4O2
Molecular Weight448.8
XLogP3.4
Topological Polar Surface Area65.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity669
SMILES
CC1=CC(=CC(=N1)N2[C@@H](CNC2=O)C(=O)N(C)C3=C(C(=C(C=C3)F)Cl)F)C(F)(F)F
InChI
InChI=1S/C18H14ClF5N4O2/c1-8-5-9(18(22,23)24)6-13(26-8)28-12(7-25-17(28)30)16(29)27(2)11-4-3-10(20)14(19)15(11)21/h3-6,12H,7H2,1-2H3,(H,25,30)/t12-/m0/s1
InChIKey
NSJYVVAPOLKTGZ-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of PolQi1
CAS: 2607139-80-8
CID: 156068991
Formula: C18H14ClF5N4O2
MW: 448.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.8
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass448.0725442
Monoisotopic Mass448.0725442
Topological Polar Surface Area65.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity669
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
BUP21457-01PolQi1

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