DNA polymerase-IN-2

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Description

DNA polymerase-IN-2 (Compd 3c), a coumarin derivative, exhibits inhibitory activity against Taq DNA polymerase with IC50 of 48.25 μM , which can be used in value-added disease research[1].

CAS Number

2953023-80-6

UNSPSC

12352005

Target

DNA/RNA Synthesis

Type

Reference compound

Related Pathways

Cell Cycle/DNA Damage

Applications

Cancer-programmed cell death

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/dna-polymerase-in-2.html

Solubility

10 mM in DMSO

Smiles

CC(OC(C=C1O2)=CC=C1C(CSC(C)=O)=CC2=O)=O

Molecular Formula

C14H12O5S

Molecular Weight

292.31

References & Citations

[1]Ezequiel F Bruna-Haupt, et al. Synthesis of Structurally Related Coumarin Derivatives as Antiproliferative Agents. ACS Omega. 2023 Jul 13;8 (29) :26479-26496.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

DNA polymerase-IN-2

CAS Number	2953023-80-6
PubChem CID	168510306
IUPAC Name	[4-(acetylsulfanylmethyl)-2-oxochromen-7-yl] acetate
Molecular Formula	C14H12O5S
Molecular Weight	292.31
XLogP	1.9
Topological Polar Surface Area	95
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	20
Formal Charge	0
Complexity	456

SMILES

CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)CSC(=O)C

InChI

InChI=1S/C14H12O5S/c1-8(15)18-11-3-4-12-10(7-20-9(2)16)5-14(17)19-13(12)6-11/h3-6H,7H2,1-2H3

InChIKey

UIQDNATWWCZOHR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2953023-80-6

CID: 168510306

Formula: C14H12O5S

MW: 292.31

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	292.31
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	292.04054465
Monoisotopic Mass	292.04054465
Topological Polar Surface Area	95 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	456
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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DNA polymerase-IN-2

Chemical Information

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