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PARP1-IN-22

CAT: 0931-T88011-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88011-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3033649-17-8
Target
PARP
Related Pathways
DNA Damage/DNA Repair, Chromatin/Epigenetic
Bioactivity
PARP1-IN-22 (compound 15) acts as a highly effective PARP1 inhibitor, demonstrating an IC 50 value of less than 10 nM.
Smiles
O=C1NC=2C=C(C=NC2C=C1CC)CN3CCN(C=4C=CC5=C(C=NN5C)C4)CC3
Molecular Formula
C23H26N6O
Molecular Weight
402.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Parp1-IN-22
CAS Number3033649-17-8
PubChem CID171487991
IUPAC Name3-ethyl-7-[[4-(1-methylindazol-5-yl)piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
Molecular FormulaC23H26N6O
Molecular Weight402.5
XLogP2.2
Topological Polar Surface Area66.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity660
SMILES
CCC1=CC2=C(C=C(C=N2)CN3CCN(CC3)C4=CC5=C(C=C4)N(N=C5)C)NC1=O
InChI
InChI=1S/C23H26N6O/c1-3-17-12-20-21(26-23(17)30)10-16(13-24-20)15-28-6-8-29(9-7-28)19-4-5-22-18(11-19)14-25-27(22)2/h4-5,10-14H,3,6-9,15H2,1-2H3,(H,26,30)
InChIKey
WAZQPWLTHVZJHA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Parp1-IN-22
CAS: 3033649-17-8
CID: 171487991
Formula: C23H26N6O
MW: 402.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.5
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass402.21680947
Monoisotopic Mass402.21680947
Topological Polar Surface Area66.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity660
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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