C530-1217 Screening compound: N~8~-butyl-10-(4-fluorobenzyl)-N~8~-methyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1217 Screening compound: N~8~-butyl-10-(4-fluorobenzyl)-N~8~-methyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1217 Screening compound: N~8~-butyl-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 C530-1217
N~8~-butyl-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

C530-1217

Molecular Formula

C26H25FN2O4S (C26 H25 FN2 O4 S)

Compound Name

N~8~-butyl-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-butyl-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

CCCCN(C)C(c(cc1)cc(N(Cc(cc2)ccc2F)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C26H25FN2O4S/c1-3-4-15-28(2)25(30)19-11-14-24-22(16-19)29(17-18-9-12-20(27)13-10-18)26(31)21-7-5-6-8-23(21)34(24,32)33/h5-14,16H,3-4,15,17H2,1-2H3

InChI Key

ZEHCRTVKICMOQF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767902

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.737

Distribution Coefficient, logD

3.737

Water Solubility, LogSw

-3.86

Polar Surface Area

60.781

Acid Dissociation Constant (pKa)

26.29

Base Dissociation Constant (pKb)

-1.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

C530-1217 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Human Receptors Annotated Library (5376 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-1217 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1217?
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What is the minimum amount of C530-1217 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1217
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1217
  • 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 C530-1217 available by request