C797-0844 Screening compound: 2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H-1,3-benzodiazole-6-carboxamide

C797-0844 Screening compound: 2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H-1,3-benzodiazole-6-carboxamide
C797-0844 Screening compound: 2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H-1,3-benzodiazole-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C797-0844
2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H-1,3-benzodiazole-6-carboxamide

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

C797-0844

Molecular Formula

C26H26FN3O2S (C26 H26 FN3 O2 S)

Compound Name

2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H-1,3-benzodiazole-6-carboxamide

IUPAC name

2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H-13-benzodiazole-6-carboxamide

SMILES

CC(C)Oc1ccc(CNC(c(cc2)cc(n3C)c2nc3SCc(cc2)ccc2F)=O)cc1

InChI

InChI=1S/C26H26FN3O2S/c1-17(2)32-22-11-6-18(7-12-22)15-28-25(31)20-8-13-23-24(14-20)30(3)26(29-23)33-16-19-4-9-21(27)10-5-19/h4-14,17H,15-16H2,1-3H3,(H,28,31)

InChI Key

HOVGLKYWZDSKAC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14798405

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.155

Distribution Coefficient, logD

5.154

Water Solubility, LogSw

-4.95

Polar Surface Area

42.775

Acid Dissociation Constant (pKa)

13.74

Base Dissociation Constant (pKb)

3.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

C797-0844 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

Human Kinases Annotated Library (2415 compounds)

Human Proteases Annotated Library (2868 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with C797-0844 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C797-0844?
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What is the minimum amount of C797-0844 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C797-0844
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C797-0844
  • 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 C797-0844 available by request