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AD1058

CAT: 0013-GTR19239260-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239260-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AD1058 is a brain-penetrant, highly selective ATR inhibitor (IC50 1.6 nM) with demonstrated in vivo antitumor efficacy. It is a key research tool for studying brain/CNS metastases, where it exerts its effects by inhibiting proliferation, arresting the cell cycle, and promoting apoptosis in preclinical models.
CAS Number
2907782-78-7
Product Name Alternative
AD 1058, ATM, ATR
Field of Research
Cardiovascular Research, Cell Biology, Epigenetics & Chromatin, Molecular Biology, Signal Transduction
Purity
98.24% (May vary between batches)
Solubility
DMSO:80 mg/mL (193.95 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:5 mg/mL (12.12 mM)
Smiles
C[C@H]1N (C2=C3C (=NC (=N2) C4=C5C (=NC=C4) NC=C5) N (S (C) (=O) =O) C=C3) CCOC1
Molecular Formula
C19H20N6O3S
Molecular Weight
412.47
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(R)-3-methyl-4-(7-(methylsulfonyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CAS Number2907782-78-7
PubChem CID168874317
IUPAC Name(3R)-3-methyl-4-[7-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
Molecular FormulaC19H20N6O3S
Molecular Weight412.5
XLogP1.9
Topological Polar Surface Area114
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity703
SMILES
C[C@@H]1COCCN1C2=NC(=NC3=C2C=CN3S(=O)(=O)C)C4=C5C=CNC5=NC=C4
InChI
InChI=1S/C19H20N6O3S/c1-12-11-28-10-9-24(12)18-15-5-8-25(29(2,26)27)19(15)23-17(22-18)14-4-7-21-16-13(14)3-6-20-16/h3-8,12H,9-11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKey
IJEDYDGSAXSVPY-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of (R)-3-methyl-4-(7-(methylsulfonyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CAS: 2907782-78-7
CID: 168874317
Formula: C19H20N6O3S
MW: 412.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.5
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass412.13175969
Monoisotopic Mass412.13175969
Topological Polar Surface Area114 Ų
Heavy Atom Count29
Formal Charge0
Complexity703
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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