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PARP1-IN-6

CAT: 0804-HY-139879Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-139879Size:1 Each
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Description
PARP1-IN-6 is a dual tubulin/PARP-1 inhibitor with IC50 values of 0.94 and 0.48 μM, respectively.
CAS Number
1654735-36-0
UNSPSC
12352005
Target
PARP
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/parp1-in-6.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=CC=CC=C2N=C(/C=C/C3=CC(F)=CC=C3)N1
Molecular Formula
C16H11FN2O
Molecular Weight
266.27
References & Citations
[1]Zheng L, et al. Discovery of a Dual Tubulin and Poly (ADP-Ribose) Polymerase-1 Inhibitor by Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, and Biological Evaluation. J Med Chem. 2021 Nov 11;64 (21) :15702-15715.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Parp1-IN-6
CAS Number1654735-36-0
PubChem CID135847234
IUPAC Name2-[(E)-2-(3-fluorophenyl)ethenyl]-3H-quinazolin-4-one
Molecular FormulaC16H11FN2O
Molecular Weight266.27
XLogP2.9
Topological Polar Surface Area41.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity432
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)/C=C/C3=CC(=CC=C3)F
InChI
InChI=1S/C16H11FN2O/c17-12-5-3-4-11(10-12)8-9-15-18-14-7-2-1-6-13(14)16(20)19-15/h1-10H,(H,18,19,20)/b9-8+
InChIKey
ZFGIVIZXCYOWBK-CMDGGOBGSA-N
Chemical Structure
2D Structure
2D structure of Parp1-IN-6
CAS: 1654735-36-0
CID: 135847234
Formula: C16H11FN2O
MW: 266.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight266.27
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass266.08554114
Monoisotopic Mass266.08554114
Topological Polar Surface Area41.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity432
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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