E548-0124 Screening compound: ethyl 2-(2-{[6-(pyridin-2-yl)pyridazin-3-yl]sulfanyl}acetamido)benzoate

E548-0124 Screening compound: ethyl 2-(2-{[6-(pyridin-2-yl)pyridazin-3-yl]sulfanyl}acetamido)benzoate
E548-0124 Screening compound: ethyl 2-(2-{[6-(pyridin-2-yl)pyridazin-3-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E548-0124
ethyl 2-(2-{[6-(pyridin-2-yl)pyridazin-3-yl]sulfanyl}acetamido)benzoate

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

E548-0124

Molecular Formula

C20H18N4O3S (C20 H18 N4 O3 S)

Compound Name

ethyl 2-(2-{[6-(pyridin-2-yl)pyridazin-3-yl]sulfanyl}acetamido)benzoate

IUPAC name

ethyl 2-(2-{[6-(pyridin-2-yl)pyridazin-3-yl]sulfanyl}acetamido)benzoate

SMILES

CCOC(c(cccc1)c1NC(CSc(cc1)nnc1-c1ncccc1)=O)=O

InChI

InChI=1S/C20H18N4O3S/c1-2-27-20(26)14-7-3-4-8-15(14)22-18(25)13-28-19-11-10-17(23-24-19)16-9-5-6-12-21-16/h3-12H,2,13H2,1H3,(H,22,25)

InChI Key

VOAHAWAMBGTABK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05960595

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.785

Distribution Coefficient, logD

2.762

Water Solubility, LogSw

-3.46

Polar Surface Area

73.052

Acid Dissociation Constant (pKa)

8.81

Base Dissociation Constant (pKb)

5.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

E548-0124 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E548-0124 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E548-0124?
Check Price and Availability of E548-0124, 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 E548-0124 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E548-0124
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E548-0124
  • 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 E548-0124 available by request