K781-0002 Screening compound: 2-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}pyridine-3-carboxylic acid

K781-0002 Screening compound: 2-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}pyridine-3-carboxylic acid
K781-0002 Screening compound: 2-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}pyridine-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-0002
2-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}pyridine-3-carboxylic acid

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K781-0002

Molecular Formula

C17H16N2O3S (C17 H16 N2 O3 S)

Compound Name

2-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}pyridine-3-carboxylic acid

IUPAC name

2-{[2-oxo-2-(1234-tetrahydroquinolin-1-yl)ethyl]sulfanyl}pyridine-3-carboxylic acid

SMILES

OC(c1cccnc1SCC(N(CCC1)c2c1cccc2)=O)=O

InChI

InChI=1S/C17H16N2O3S/c20-15(11-23-16-13(17(21)22)7-3-9-18-16)19-10-4-6-12-5-1-2-8-14(12)19/h1-3,5,7-9H,4,6,10-11H2,(H,21,22)

InChI Key

DWCUYLNBWSGMCD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02089265

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

328.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.714

Distribution Coefficient, logD

0.616

Water Solubility, LogSw

-3.23

Polar Surface Area

52.611

Acid Dissociation Constant (pKa)

5.31

Base Dissociation Constant (pKb)

1.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

K781-0002 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with K781-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-0002?
Check Price and Availability of K781-0002, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K781-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-0002
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of K781-0002 available by request