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ATR-IN-17

CAT: 0804-HY-147569Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-147569Size:1 Each
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Description
ATR-IN-17 (compound 88) is a potent ATR kinase inhibitor. ATR-IN-17 shows good anticancer activity in LoVo cells, with an IC50 of 1 nM[1].
CAS Number
2761194-15-2
UNSPSC
12352005
Target
ATM/ATR
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; PI3K/Akt/mTOR
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/atr-in-17.html
Solubility
10 mM in DMSO
Smiles
CC1=NN=C(C1)C2=NSC3=C2N=C(C=C3C4(CCCCC4)C(N)=O)N5CCOC[C@H]5C
Molecular Formula
C22H28N6O2S
Molecular Weight
440.56
References & Citations
[1]Bo Shan, et al. Atr inhibitors and uses thereof. WO2022028598A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ATR

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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