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PARP1-IN-20

CAT: 0931-T88326-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88326-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2659357-95-4
Target
PARP
Related Pathways
DNA Damage/DNA Repair, Chromatin/Epigenetic
Bioactivity
PARP1-IN-20 (compound 19A10) serves as a highly effective inhibitor of PARP1, demonstrating an IC50 value of 4.62 nM, but exhibits a relatively minimal PARP-trapping effect when compared with Veliparib, where it shows an IC50 (MDA-MB-436) greater than 100 μM.
Smiles
O=C(N)C=1C=CC=C2N=C(NC21)C=3C=CC(=CC3)C(=O)N4CCN(C(=O)C=5N=C(Br)SC5)CC4
Molecular Formula
C23H19BrN6O3S
Molecular Weight
539.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Parp1-IN-20
CAS Number2659357-95-4
PubChem CID164900108
IUPAC Name2-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide
Molecular FormulaC23H19BrN6O3S
Molecular Weight539.4
XLogP2.8
Topological Polar Surface Area154
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity789
SMILES
C1CN(CCN1C(=O)C2=CC=C(C=C2)C3=NC4=C(C=CC=C4N3)C(=O)N)C(=O)C5=CSC(=N5)Br
InChI
InChI=1S/C23H19BrN6O3S/c24-23-27-17(12-34-23)22(33)30-10-8-29(9-11-30)21(32)14-6-4-13(5-7-14)20-26-16-3-1-2-15(19(25)31)18(16)28-20/h1-7,12H,8-11H2,(H2,25,31)(H,26,28)
InChIKey
WJWGTIWVSMYTCG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Parp1-IN-20
CAS: 2659357-95-4
CID: 164900108
Formula: C23H19BrN6O3S
MW: 539.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.4
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass538.04227
Monoisotopic Mass538.04227
Topological Polar Surface Area154 Ų
Heavy Atom Count34
Formal Charge0
Complexity789
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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