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ATR-IN-17

CAT: 0931-T62548-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T62548-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2761194-15-2
Target
Others, ATM/ATR
Related Pathways
PI3K/Akt/mTOR signaling, Others, DNA Damage/DNA Repair
Bioactivity
ATR-IN-17 is a potent inhibitor of ATR kinase with good anti-cancer effects in LoVo cells (IC50: 1 nM) .
Smiles
C(N)(=O)C1(CCCCC1)C2=C3C(C(=NS3)C4=NNC(C)=C4)=NC(=C2)N5[C@H](C)COCC5
Molecular Formula
C22H28N6O2S
Molecular Weight
440.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 168071568
CAS Number2761194-15-2
PubChem CID168071568
IUPAC Name1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(5-methyl-1H-pyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-7-yl]cyclohexane-1-carboxamide
Molecular FormulaC22H28N6O2S
Molecular Weight440.6
XLogP3
Topological Polar Surface Area138
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity662
SMILES
C[C@@H]1COCCN1C2=NC3=C(C(=C2)C4(CCCCC4)C(=O)N)SN=C3C5=NNC(=C5)C
InChI
InChI=1S/C22H28N6O2S/c1-13-10-16(26-25-13)18-19-20(31-27-18)15(22(21(23)29)6-4-3-5-7-22)11-17(24-19)28-8-9-30-12-14(28)2/h10-11,14H,3-9,12H2,1-2H3,(H2,23,29)(H,25,26)/t14-/m1/s1
InChIKey
ATDQMFUXPDIAQY-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of CID 168071568
CAS: 2761194-15-2
CID: 168071568
Formula: C22H28N6O2S
MW: 440.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.6
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass440.19944533
Monoisotopic Mass440.19944533
Topological Polar Surface Area138 Ų
Heavy Atom Count31
Formal Charge0
Complexity662
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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