K786-0157 Screening compound: 2-{[2-(1-azepanyl)-2-oxoethyl]sulfanyl}nicotinic acid

K786-0157 Screening compound: 2-{[2-(1-azepanyl)-2-oxoethyl]sulfanyl}nicotinic acid
K786-0157 Screening compound: 2-{[2-(1-azepanyl)-2-oxoethyl]sulfanyl}nicotinic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-0157
2-{[2-(1-azepanyl)-2-oxoethyl]sulfanyl}nicotinic 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

K786-0157

Molecular Formula

C14H18N2O3S (C14 H18 N2 O3 S)

Compound Name

2-{[2-(1-azepanyl)-2-oxoethyl]sulfanyl}nicotinic acid

IUPAC name

2-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}pyridine-3-carboxylic acid

SMILES

OC(c1cccnc1SCC(N1CCCCCC1)=O)=O

InChI

InChI=1S/C14H18N2O3S/c17-12(16-8-3-1-2-4-9-16)10-20-13-11(14(18)19)6-5-7-15-13/h5-7H,1-4,8-10H2,(H,18,19)

InChI Key

KYXUJVSRUDFCHR-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

294.37

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

2.039

Distribution Coefficient, logD

-0.060

Water Solubility, LogSw

-2.43

Polar Surface Area

54.278

Acid Dissociation Constant (pKa)

5.31

Base Dissociation Constant (pKb)

5.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

K786-0157 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with K786-0157 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-0157?
Check Price and Availability of K786-0157, 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 K786-0157 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-0157
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-0157
  • 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 K786-0157 available by request