C797-1333 Screening compound: 4-{[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,3-dihydro-2H-1lambda~6~-isothiazol-2-yl]methyl}-N~1~-(2-morpholinoethyl)benzamide

C797-1333 Screening compound: 4-{[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,3-dihydro-2H-1lambda~6~-isothiazol-2-yl]methyl}-N~1~-(2-morpholinoethyl)benzamide
C797-1333 Screening compound: 4-{[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,3-dihydro-2H-1lambda~6~-isothiazol-2-yl]methyl}-N~1~-(2-morpholinoethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C797-1333
4-{[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,3-dihydro-2H-1lambda~6~-isothiazol-2-yl]methyl}-N~1~-(2-morpholinoethyl)benzamide

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

C797-1333

Molecular Formula

C26H31N3O5S (C26 H31 N3 O5 S)

Compound Name

4-{[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,3-dihydro-2H-1lambda~6~-isothiazol-2-yl]methyl}-N~1~-(2-morpholinoethyl)benzamide

IUPAC name

4-{[5-(34-dimethylphenyl)-4-methyl-113-trioxo-23-dihydro-1lambda62-thiazol-2-yl]methyl}-N-[2-(morpholin-4-yl)ethyl]benzamide

SMILES

CC(C(N1Cc(cc2)ccc2C(NCCN2CCOCC2)=O)=O)=C(c2cc(C)c(C)cc2)S1(=O)=O

InChI

InChI=1S/C26H31N3O5S/c1-18-4-7-23(16-19(18)2)24-20(3)26(31)29(35(24,32)33)17-21-5-8-22(9-6-21)25(30)27-10-11-28-12-14-34-15-13-28/h4-9,16H,10-15,17H2,1-3H3,(H,27,30)

InChI Key

HBMGOSLEBIVGDL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14798638

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.62

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.479

Distribution Coefficient, logD

2.464

Water Solubility, LogSw

-2.83

Polar Surface Area

81.330

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

5.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.50

C797-1333 in Drug Discovery

Included in Screening Libraries

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

Nucleoside Mimetics Library (2197 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
  • Immune system
Structure:
  • Mimetics
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C797-1333 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C797-1333?
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What is the minimum amount of C797-1333 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C797-1333
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C797-1333
  • 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 C797-1333 available by request