E548-0121 Screening compound: ethyl 4-(2-{[6-(pyridin-2-yl)pyridazin-3-yl]sulfanyl}acetamido)benzoate

E548-0121 Screening compound: ethyl 4-(2-{[6-(pyridin-2-yl)pyridazin-3-yl]sulfanyl}acetamido)benzoate
E548-0121 Screening compound: ethyl 4-(2-{[6-(pyridin-2-yl)pyridazin-3-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E548-0121
ethyl 4-(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

E548-0121

Molecular Formula

C20H18N4O3S (C20 H18 N4 O3 S)

Compound Name

ethyl 4-(2-{[6-(pyridin-2-yl)pyridazin-3-yl]sulfanyl}acetamido)benzoate

IUPAC name

ethyl 4-(2-{[6-(pyridin-2-yl)pyridazin-3-yl]sulfanyl}acetamido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(CSc(cc1)nnc1-c1ncccc1)=O)=O

InChI

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

InChI Key

RTBRGZJBQODUKJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05960592

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

3.119

Distribution Coefficient, logD

3.111

Water Solubility, LogSw

-3.34

Polar Surface Area

73.750

Acid Dissociation Constant (pKa)

11.03

Base Dissociation Constant (pKb)

5.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

E548-0121 in Drug Discovery

Included in Screening Libraries

Human Kinases Annotated Library (2415 compounds)

SH2 Library (10483 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with E548-0121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E548-0121?
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What is the minimum amount of E548-0121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E548-0121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E548-0121
  • 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 E548-0121 available by request