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PARP/EZH2-IN-1

CAT: 0804-HY-132885Size: 1 EachDry Ice: NoHazardous: No
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Description
PARP/EZH2-IN-1 is a first-in-class dual PARP (IC50 6.87 nM) and EZH2 (IC50 36.51 nM) inhibitor for triple-negative breast cancer with wild-type BRCA.
CAS Number
2687273-52-3
UNSPSC
12352005
Target
Histone Methyltransferase; 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/parp-ezh2-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=C(C(NC(C)=O)=CC(C2=CC=C(N=C2)N3CCN(CC3)C(C4=CC(CC5=NNC(C6=C5C=CC=C6)=O)=CC=C4F)=O)=C1)C)NCC7=C(C=C(NC7=O)C)C
Molecular Formula
C43H41FN8O5
Molecular Weight
768.83
References & Citations
[1]Wang C, et al. Discovery of First-in-Class Dual PARP and EZH2 Inhibitors for Triple-Negative Breast Cancer with Wild-Type BRCA. J Med Chem. 2021 Sep 9;64 (17) :12630-12650.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
EZH2; PARP1

Chemical Information

Parp/ezh2-IN-1
CAS Number2687273-52-3
PubChem CID162640907
IUPAC Name3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
Molecular FormulaC43H41FN8O5
Molecular Weight768.8
XLogP4.1
Topological Polar Surface Area165
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count57
Formal Charge0
Complexity1660
SMILES
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(C(=CC(=C2)C3=CN=C(C=C3)N4CCN(CC4)C(=O)C5=C(C=CC(=C5)CC6=NNC(=O)C7=CC=CC=C76)F)NC(=O)C)C)C
InChI
InChI=1S/C43H41FN8O5/c1-24-17-25(2)47-41(55)35(24)23-46-40(54)33-20-30(21-37(26(33)3)48-27(4)53)29-10-12-39(45-22-29)51-13-15-52(16-14-51)43(57)34-18-28(9-11-36(34)44)19-38-31-7-5-6-8-32(31)42(56)50-49-38/h5-12,17-18,20-22H,13-16,19,23H2,1-4H3,(H,46,54)(H,47,55)(H,48,53)(H,50,56)
InChIKey
VKTSBOIQJNMQAL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Parp/ezh2-IN-1
CAS: 2687273-52-3
CID: 162640907
Formula: C43H41FN8O5
MW: 768.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight768.8
XLogP34.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass768.31839460
Monoisotopic Mass768.31839460
Topological Polar Surface Area165 Ų
Heavy Atom Count57
Formal Charge0
Complexity1660
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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