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ATR-IN-18

CAT: 0804-HY-147570Size: 1 EachDry Ice: NoHazardous: No
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Description
ATR-IN-18 (compound 2) is an orally active and potent ATR kinase inhibitor, with an IC50 of 0.69 nM. ATR-IN-18 shows antiproliferative activity in LoVo cells, with an IC50 of 37.34 nM. ATR-IN-18 has anti-tumor activity[1].
CAS Number
2766407-55-8
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-18.html
Solubility
10 mM in DMSO
Smiles
OC(C(F)(F)F)=O.CS(=O)(N1C2=C(CC1)C(N3[C@@H](COCC3)C)=NC4=C2C=NN4C5=NNC=C5)=O
Molecular Formula
C19H22F3N7O5S
Molecular Weight
517.48
References & Citations
[1]Xiaohui Liu, et al. Triheterocyclic derivative, and pharmaceutical composition and application thereof. WO2022078480A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ATR

Chemical Information

Atr-IN-18
CAS Number2766407-55-8
PubChem CID163408903
IUPAC Name(3R)-3-methyl-4-[3-methylsulfonyl-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-7-yl]morpholine;2,2,2-trifluoroacetic acid
Molecular FormulaC19H22F3N7O5S
Molecular Weight517.5
Topological Polar Surface Area155
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Heavy Atom Count35
Formal Charge0
Complexity772
SMILES
C[C@@H]1COCCN1C2=C3CCN(C3=C4C=NN(C4=N2)C5=CC=NN5)S(=O)(=O)C.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C17H21N7O3S.C2HF3O2/c1-11-10-27-8-7-22(11)16-12-4-6-23(28(2,25)26)15(12)13-9-19-24(17(13)20-16)14-3-5-18-21-14;3-2(4,5)1(6)7/h3,5,9,11H,4,6-8,10H2,1-2H3,(H,18,21);(H,6,7)/t11-;/m1./s1
InChIKey
JJRBAXQOFLQKDM-RFVHGSKJSA-N
Chemical Structure
2D Structure
2D structure of Atr-IN-18
CAS: 2766407-55-8
CID: 163408903
Formula: C19H22F3N7O5S
MW: 517.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Exact Mass517.13552249
Monoisotopic Mass517.13552249
Topological Polar Surface Area155 Ų
Heavy Atom Count35
Formal Charge0
Complexity772
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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