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ATR-IN-14

CAT: 0931-T61808-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61808-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2765785-88-2
Target
Others, ATM/ATR
Related Pathways
PI3K/Akt/mTOR signaling, Others, DNA Damage/DNA Repair
Bioactivity
ATR-IN-14 (compound 1) is a powerful ATR kinase inhibitor that significantly inhibits ATR signaling pathways following CHKI protein phosphorylation, with a remarkable inhibition rate of 98.03% at 25 nM. ATR-IN-14 also exhibits notable anticancer efficacy in LoVo cells, displaying an IC50 value of 64 nM [1].
Smiles
FC=1C2=C(C(=NC1)C=3C=CNN3)N=C(C=C2C=4N(C)N=CC4)N5[C@H](C)COCC5
Molecular Formula
C20H20FN7O
Molecular Weight
393.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Atr-IN-14
CAS Number2765785-88-2
PubChem CID163408900
IUPAC Name(3R)-4-[5-fluoro-4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine
Molecular FormulaC20H20FN7O
Molecular Weight393.4
XLogP1.7
Topological Polar Surface Area84.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity571
SMILES
C[C@@H]1COCCN1C2=NC3=C(C(=C2)C4=CC=NN4C)C(=CN=C3C5=CC=NN5)F
InChI
InChI=1S/C20H20FN7O/c1-12-11-29-8-7-28(12)17-9-13(16-4-6-24-27(16)2)18-14(21)10-22-19(20(18)25-17)15-3-5-23-26-15/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,26)/t12-/m1/s1
InChIKey
DWIFLVFTZABWNK-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of Atr-IN-14
CAS: 2765785-88-2
CID: 163408900
Formula: C20H20FN7O
MW: 393.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.4
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass393.17133645
Monoisotopic Mass393.17133645
Topological Polar Surface Area84.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity571
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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