C797-1282 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~-(3-pyridylmethyl)benzamide

C797-1282 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~-(3-pyridylmethyl)benzamide
C797-1282 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~-(3-pyridylmethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C797-1282
4-{[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,3-dihydro-2H-1lambda~6~-isothiazol-2-yl]methyl}-N~1~-(3-pyridylmethyl)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

C797-1282

Molecular Formula

C26H25N3O4S (C26 H25 N3 O4 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~-(3-pyridylmethyl)benzamide

IUPAC name

n/a

SMILES

CC(C(N1Cc(cc2)ccc2C(NCc2cnccc2)=O)=O)=C(c2cc(C)c(C)cc2)S1(=O)=O

InChI

InChI=1S/C26H25N3O4S/c1-17-6-9-23(13-18(17)2)24-19(3)26(31)29(34(24,32)33)16-20-7-10-22(11-8-20)25(30)28-15-21-5-4-12-27-14-21/h4-14H,15-16H2,1-3H3,(H,28,30)

InChI Key

MGUJDTBGAIDEPZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14798624

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.179

Distribution Coefficient, logD

3.178

Water Solubility, LogSw

-3.16

Polar Surface Area

79.115

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

C797-1282 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C797-1282 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C797-1282 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C797-1282
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C797-1282
  • 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 C797-1282 available by request