C530-1196 Screening compound: N~8~-(2-cyanoethyl)-10-(4-fluorobenzyl)-N~8~-methyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1196 Screening compound: N~8~-(2-cyanoethyl)-10-(4-fluorobenzyl)-N~8~-methyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1196 Screening compound: N~8~-(2-cyanoethyl)-10-(4-fluorobenzyl)-N~8~-methyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1196
N~8~-(2-cyanoethyl)-10-(4-fluorobenzyl)-N~8~-methyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-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

C530-1196

Molecular Formula

C25H20FN3O4S (C25 H20 FN3 O4 S)

Compound Name

N~8~-(2-cyanoethyl)-10-(4-fluorobenzyl)-N~8~-methyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-(2-cyanoethyl)-9-[(4-fluorophenyl)methyl]-N-methyl-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CN(CCC#N)C(c(cc1)cc(N(Cc(cc2)ccc2F)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C25H20FN3O4S/c1-28(14-4-13-27)24(30)18-9-12-23-21(15-18)29(16-17-7-10-19(26)11-8-17)25(31)20-5-2-3-6-22(20)34(23,32)33/h2-3,5-12,15H,4,14,16H2,1H3

InChI Key

CGHBSJUXPJEFQS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767888

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.274

Distribution Coefficient, logD

2.274

Water Solubility, LogSw

-3.03

Polar Surface Area

78.273

Acid Dissociation Constant (pKa)

21.83

Base Dissociation Constant (pKb)

-4.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

C530-1196 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with C530-1196 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1196?
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What is the minimum amount of C530-1196 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1196
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1196
  • 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 C530-1196 available by request