3976-0077 Screening compound: 4-{[(1E)-3-(4-ethoxyphenyl)-3-oxoprop-1-en-1-yl]amino}-N-(quinoxalin-2-yl)benzene-1-sulfonamide

3976-0077 Screening compound: 4-{[(1E)-3-(4-ethoxyphenyl)-3-oxoprop-1-en-1-yl]amino}-N-(quinoxalin-2-yl)benzene-1-sulfonamide
3976-0077 Screening compound: 4-{[(1E)-3-(4-ethoxyphenyl)-3-oxoprop-1-en-1-yl]amino}-N-(quinoxalin-2-yl)benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3976-0077
4-{[(1E)-3-(4-ethoxyphenyl)-3-oxoprop-1-en-1-yl]amino}-N-(quinoxalin-2-yl)benzene-1-sulfonamide

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

3976-0077

Molecular Formula

C25H22N4O4S (C25 H22 N4 O4 S)

Compound Name

4-{[(1E)-3-(4-ethoxyphenyl)-3-oxoprop-1-en-1-yl]amino}-N-(quinoxalin-2-yl)benzene-1-sulfonamide

IUPAC name

4-{[(1E)-3-(4-ethoxyphenyl)-3-oxoprop-1-en-1-yl]amino}-N-(quinoxalin-2-yl)benzene-1-sulfonamide

SMILES

CCOc(cc1)ccc1C(/C=C/Nc(cc1)ccc1S(Nc1nc2ccccc2nc1)(=O)=O)=O

InChI

InChI=1S/C25H22N4O4S/c1-2-33-20-11-7-18(8-12-20)24(30)15-16-26-19-9-13-21(14-10-19)34(31,32)29-25-17-27-22-5-3-4-6-23(22)28-25/h3-17,26H,2H2,1H3,(H,28,29)

InChI Key

FEQYHPLGJQDQJK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02240259

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.834

Distribution Coefficient, logD

3.729

Water Solubility, LogSw

-3.83

Polar Surface Area

90.265

Acid Dissociation Constant (pKa)

7.96

Base Dissociation Constant (pKb)

3.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

3976-0077 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3976-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3976-0077?
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What is the minimum amount of 3976-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3976-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3976-0077
  • 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 3976-0077 available by request