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ATR-IN-21

CAT: 0931-T79031-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T79031-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2905312-17-4
Target
ATM/ATR
Related Pathways
PI3K/Akt/mTOR signaling, DNA Damage/DNA Repair
Bioactivity
ATR-IN-21, also known as compound 60, is a potent inhibitor of ATR, exhibiting an IC50 of less than 1000 nM [1].
Smiles
C(#N)C1(C=2C3=C(C(=NC=C3)C=4C=CNN4)N=C(C2)N5[C@H](C)COCC5)CCC(N)CC1
Molecular Formula
C23H27N7O
Molecular Weight
417.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Atr-IN-21
CAS Number2905312-17-4
PubChem CID168355633
IUPAC Name4-amino-1-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]cyclohexane-1-carbonitrile
Molecular FormulaC23H27N7O
Molecular Weight417.5
XLogP1.5
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity672
SMILES
C[C@@H]1COCCN1C2=NC3=C(C=CN=C3C4=CC=NN4)C(=C2)C5(CCC(CC5)N)C#N
InChI
InChI=1S/C23H27N7O/c1-15-13-31-11-10-30(15)20-12-18(23(14-24)6-2-16(25)3-7-23)17-4-8-26-22(21(17)28-20)19-5-9-27-29-19/h4-5,8-9,12,15-16H,2-3,6-7,10-11,13,25H2,1H3,(H,27,29)/t15-,16?,23?/m1/s1
InChIKey
WVMFINJDGBJCKD-HJUABHRKSA-N
Chemical Structure
2D Structure
2D structure of Atr-IN-21
CAS: 2905312-17-4
CID: 168355633
Formula: C23H27N7O
MW: 417.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.5
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass417.22770851
Monoisotopic Mass417.22770851
Topological Polar Surface Area117 Ų
Heavy Atom Count31
Formal Charge0
Complexity672
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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