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AZD2461

CAT: 1568-C12391-5mgSize: 5 mgDry Ice: YesHazardous: No
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CAT#:1568-C12391-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1174043-16-3
Target
PARP
Applications
DNA Damage/DNA Repair
Smiles
COC1CCN (CC1) C (=O) C2=C (C=CC (=C2) CC3=NNC (=O) C4=CC=CC=C43) F
Molecular Formula
C22H22FN3O3
Additionnal Information
AZD2461 is a novel PARP inhibitor with low affinity for Pgp. Phase 1.
Storage Conditions
2 years -80 in solvent

Chemical Information

Azd-2461

an inhibitor of poly(ADP-ribose) polymerase 1; structure in first source

CAS Number1174043-16-3
PubChem CID44199317
IUPAC Name4-[[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
Molecular FormulaC22H22FN3O3
Molecular Weight395.4
XLogP2.6
Topological Polar Surface Area71
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity647
SMILES
COC1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F
InChI
InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27)
InChIKey
HYNBNUYQTQIHJK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Azd-2461
CAS: 1174043-16-3
CID: 44199317
Formula: C22H22FN3O3
MW: 395.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.4
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass395.16451973
Monoisotopic Mass395.16451973
Topological Polar Surface Area71 Ų
Heavy Atom Count29
Formal Charge0
Complexity647
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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