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Ceralasertib (AZD6738)

CAT: 1568-C12879-5mgSize: 5 mgDry Ice: YesHazardous: No
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CAT#:1568-C12879-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1352226-88-0
Target
ATM/ATR
Applications
PI3K/Akt/mTOR
Smiles
CC1COCCN1C2=NC (=NC (=C2) C3 (CC3) S (=N) (=O) C) C4=C5C=CNC5=NC=C4
Molecular Formula
C20H24N6O2S
Additionnal Information
Ceralasertib (AZD6738) is an orally active, and selective ATR kinase inhibitor with IC50 of 1 nM. Phase 1/2.
Storage Conditions
2 years -80 in solvent

Chemical Information

Ceralasertib

See also: Ceralasertib (annotation moved to).

CAS Number1352226-88-0
PubChem CID54761306
IUPAC Nameimino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane
Molecular FormulaC20H24N6O2S
Molecular Weight412.5
XLogP2.6
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity724
SMILES
C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)[S@](=N)(=O)C)C4=C5C=CNC5=NC=C4
InChI
InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1
InChIKey
OHUHVTCQTUDPIJ-JYCIKRDWSA-N
Chemical Structure
2D Structure
2D structure of Ceralasertib
CAS: 1352226-88-0
CID: 54761306
Formula: C20H24N6O2S
MW: 412.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.5
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass412.16814520
Monoisotopic Mass412.16814520
Topological Polar Surface Area116 Ų
Heavy Atom Count29
Formal Charge0
Complexity724
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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