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AD1058

CAT: 1568-C18333-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C18333-25mgSize:25 mg
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CAS Number
2907782-78-7
Smiles
O=S (N1C=CC2=C (N3[C@H] (C) COCC3) N=C (C4=C5C (NC=C5) =NC=C4) N=C21) (C) =O
Molecular Formula
C19H20N6O3S
Additionnal Information
AD1058 is an orally bioavailable ATR inhibitor with blood-brain barrier permeability (IC50 = 1.6 nM) . It demonstrates antitumor effects through inhibition of tumor cell proliferation, induction of cell cycle arrest, and promotion of apoptosis. This compound is applicable for studies involving advanced malignancies and brain metastases.

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
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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

Alternative Products

CatalogName
BUP20642AD1058

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