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FEN1-IN-1

CAT: 0804-HY-123834-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-123834-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
FEN1-IN-1 (compound 1) is a small molecule flap endonuclease 1 (FEN1) inhibitor with antitumor activity. FEN1-IN-1 binds to the active site of FEN1 and partly achieves inhibition by the co-ordination of Mg2+ ions. FEN1-IN-1 initiaties a DNA damage response and activates the ATM checkpoint signalling pathway, the phosphorylation of histone H2AX and the ubiquitination of FANCD2 in mammalian cells. FEN1-IN-1 is promising for research of cancers[1].
CAS Number
824983-91-7
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
ATM/ATR; FLAP
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Immunology/Inflammation; PI3K/Akt/mTOR
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/fen1-in-1.html
Purity
99.85
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
O=C1N(CC2OC3=CC=CC=C3OC2)C(C=CS4)=C4C(N1O)=O
Molecular Formula
C15H12N2O5S
Molecular Weight
332.33
Precautions
H302, H315, H319, H335
References & Citations
[1]Ward TA, et al. Small molecule inhibitors uncover synthetic genetic interactions of human flap endonuclease 1 (FEN1) with DNA damage response genes. PLoS One. 2017 Jun 19;12 (6) :e0179278.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-((2,3-dihydrobenzo(b)(1,4)dioxin-2-yl)methyl)-3-hydroxythieno(3,2-d)pyrimidine-2,4(1H,3H)-dione (1)
CAS Number824983-91-7
PubChem CID11652865
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione
Molecular FormulaC15H12N2O5S
Molecular Weight332.3
XLogP1.8
Topological Polar Surface Area108
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity504
SMILES
C1C(OC2=CC=CC=C2O1)CN3C4=C(C(=O)N(C3=O)O)SC=C4
InChI
InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2
InChIKey
MXQGCMQXTPTJJT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-((2,3-dihydrobenzo(b)(1,4)dioxin-2-yl)methyl)-3-hydroxythieno(3,2-d)pyrimidine-2,4(1H,3H)-dione (1)
CAS: 824983-91-7
CID: 11652865
Formula: C15H12N2O5S
MW: 332.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.3
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass332.04669266
Monoisotopic Mass332.04669266
Topological Polar Surface Area108 Ų
Heavy Atom Count23
Formal Charge0
Complexity504
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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