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ART558

CAT: 0931-T9275-07Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-T9275-07Size:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2603528-97-6
Target
DNA/RNA Synthesis
Related Pathways
DNA Damage/DNA Repair, Cell Cycle/Checkpoint
Purity
0.9967
Bioactivity
ART558 is a potent, selective, low molecular weight, allosteric DNA polymerase activity of Polθ inhibitor (IC50=7.9 nM) . ART558 can be used for the research of cancer.
Smiles
CN(C(=O)[C@@H]1[C@H](O)CCN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1
Molecular Formula
C21H21F3N4O2
Molecular Weight
418.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Art558
CAS Number2603528-97-6
PubChem CID156068882
IUPAC Name(2S,3R)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-hydroxy-N-methyl-N-(3-methylphenyl)pyrrolidine-2-carboxamide
Molecular FormulaC21H21F3N4O2
Molecular Weight418.4
XLogP3.9
Topological Polar Surface Area80.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity679
SMILES
CC1=CC(=CC=C1)N(C)C(=O)[C@@H]2[C@@H](CCN2C3=NC(=CC(=C3C#N)C(F)(F)F)C)O
InChI
InChI=1S/C21H21F3N4O2/c1-12-5-4-6-14(9-12)27(3)20(30)18-17(29)7-8-28(18)19-15(11-25)16(21(22,23)24)10-13(2)26-19/h4-6,9-10,17-18,29H,7-8H2,1-3H3/t17-,18+/m1/s1
InChIKey
YHMDHAMZFMNMTF-MSOLQXFVSA-N
Chemical Structure
2D Structure
2D structure of Art558
CAS: 2603528-97-6
CID: 156068882
Formula: C21H21F3N4O2
MW: 418.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.4
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass418.16166041
Monoisotopic Mass418.16166041
Topological Polar Surface Area80.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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