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PARP1-IN-30

CAT: 0804-HY-168094Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-168094Size:1 Each
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Description
PARP1-IN-30 (Compound 3) is a specific and potent PARP1 inhibitor with cytotoxicity. PARP1-IN-30 allows precise inhibition of PARP1 in tumor cells with breast cancer 1 protein (BRCA1) or BRCA2 deficiencies. PARP1-IN-30 is promising for research of cancers[1].
CAS Number
908803-38-3
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-30.html
Smiles
O=C1C(Cl)=C(C(C2=C1C(O)=CC=C2O)=O)N3CCSCC3
Molecular Formula
C14H12ClNO4S
Molecular Weight
325.77
References & Citations
[1]Nemetova U, et al. Synthesis and In Silico Evaluation of Piperazine-Substituted 2,3-Dichloro-5,8-dihydroxy-1,4-naphthoquinone Derivatives as Potential PARP-1 Inhibitors. ACS Omega. 2024 Sep 10;9 (38) :39733-39742.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PARP1

Chemical Information

2-Chloro-5,8-dihydroxy-3-thiomorpholin-4-ylnaphthalene-1,4-dione
CAS Number908803-38-3
PubChem CID172019797
IUPAC Name2-chloro-5,8-dihydroxy-3-thiomorpholin-4-ylnaphthalene-1,4-dione
Molecular FormulaC14H12ClNO4S
Molecular Weight325.8
XLogP3.4
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity503
SMILES
C1CSCCN1C2=C(C(=O)C3=C(C=CC(=C3C2=O)O)O)Cl
InChI
InChI=1S/C14H12ClNO4S/c15-11-12(16-3-5-21-6-4-16)14(20)10-8(18)2-1-7(17)9(10)13(11)19/h1-2,17-18H,3-6H2
InChIKey
MXUQEKATIIOLDW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-5,8-dihydroxy-3-thiomorpholin-4-ylnaphthalene-1,4-dione
CAS: 908803-38-3
CID: 172019797
Formula: C14H12ClNO4S
MW: 325.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight325.8
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass325.0175567
Monoisotopic Mass325.0175567
Topological Polar Surface Area103 Ų
Heavy Atom Count21
Formal Charge0
Complexity503
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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