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PARP1-IN-42

CAT: 0931-T212253-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T212253-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3066444-12-7
Target
PARP
Related Pathways
Chromatin/Epigenetic, DNA Damage/DNA Repair
Bioactivity
PARP1-IN-42 (Example 43 cis-a) is a PARP1 inhibitor with an IC50 of less than 10 nM. It is utilized in tumor research.
Smiles
C(F)(F)(F)C1=C(C=CC(C(NC)=O)=N1)N2CCN(CC2)[C@@H]3C[C@@H](CC3)C=4NC(=O)C(CC)=CC4
Molecular Formula
C24H30F3N5O2
Molecular Weight
477.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-[4-[(1S,3R)-3-(5-ethyl-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide
CAS Number3066444-12-7
PubChem CID176560576
IUPAC Name5-[4-[(1S,3R)-3-(5-ethyl-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide
Molecular FormulaC24H30F3N5O2
Molecular Weight477.5
XLogP3.1
Topological Polar Surface Area77.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity835
SMILES
CCC1=CC=C(NC1=O)[C@@H]2CC[C@@H](C2)N3CCN(CC3)C4=C(N=C(C=C4)C(=O)NC)C(F)(F)F
InChI
InChI=1S/C24H30F3N5O2/c1-3-15-5-7-18(30-22(15)33)16-4-6-17(14-16)31-10-12-32(13-11-31)20-9-8-19(23(34)28-2)29-21(20)24(25,26)27/h5,7-9,16-17H,3-4,6,10-14H2,1-2H3,(H,28,34)(H,30,33)/t16-,17+/m1/s1
InChIKey
ROZRNUIKRUROOJ-SJORKVTESA-N
Chemical Structure
2D Structure
2D structure of 5-[4-[(1S,3R)-3-(5-ethyl-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide
CAS: 3066444-12-7
CID: 176560576
Formula: C24H30F3N5O2
MW: 477.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass477.23515970
Monoisotopic Mass477.23515970
Topological Polar Surface Area77.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity835
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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