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ATR-IN-30

CAT: 0804-HY-161616Size: 1 EachDry Ice: NoHazardous: No
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Description
ATR-IN-30 is a selective ATR ligand, and can be used for synthesis of ATR PROTACs, such as PROTAC ATR degrader-2.
CAS Number
3010273-13-6
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-30.html
Smiles
O=C(C1=NC(C2=CC=C(C(N3CCN(C(OC(C)(C)C)=O)CC3)=O)C=C2)=CN=C1N)NC4=CC=CC=C4
Molecular Formula
C27H30N6O4
Molecular Weight
502.56
References & Citations
[1]Wang Y, et al. Discovery of Selective and Potent ATR Degrader for Exploration its Kinase-Independent Functions in Acute Myeloid Leukemia Cells. Angew Chem Int Ed Engl. 2024 Apr 22;63 (17) :e202318568.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Atr-IN-30
CAS Number3010273-13-6
PubChem CID170555376
IUPAC Nametert-butyl 4-[4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoyl]piperazine-1-carboxylate
Molecular FormulaC27H30N6O4
Molecular Weight502.6
XLogP2.9
Topological Polar Surface Area131
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity795
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)C3=CN=C(C(=N3)C(=O)NC4=CC=CC=C4)N
InChI
InChI=1S/C27H30N6O4/c1-27(2,3)37-26(36)33-15-13-32(14-16-33)25(35)19-11-9-18(10-12-19)21-17-29-23(28)22(31-21)24(34)30-20-7-5-4-6-8-20/h4-12,17H,13-16H2,1-3H3,(H2,28,29)(H,30,34)
InChIKey
QFBPYCJMZOALRX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Atr-IN-30
CAS: 3010273-13-6
CID: 170555376
Formula: C27H30N6O4
MW: 502.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.6
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass502.23285346
Monoisotopic Mass502.23285346
Topological Polar Surface Area131 Ų
Heavy Atom Count37
Formal Charge0
Complexity795
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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