C530-1223 Screening compound: 8-[(4-ethylpiperazino)carbonyl]-10-(4-fluorobenzyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

C530-1223 Screening compound: 8-[(4-ethylpiperazino)carbonyl]-10-(4-fluorobenzyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione
C530-1223 Screening compound: 8-[(4-ethylpiperazino)carbonyl]-10-(4-fluorobenzyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1223
8-[(4-ethylpiperazino)carbonyl]-10-(4-fluorobenzyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

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

C530-1223

Molecular Formula

C27H26FN3O4S (C27 H26 FN3 O4 S)

Compound Name

8-[(4-ethylpiperazino)carbonyl]-10-(4-fluorobenzyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

IUPAC name

6-(4-ethylpiperazine-1-carbonyl)-9-[(4-fluorophenyl)methyl]-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-2210-trione

SMILES

CCN(CC1)CCN1C(c(cc1)cc(N(Cc(cc2)ccc2F)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C27H26FN3O4S/c1-2-29-13-15-30(16-14-29)26(32)20-9-12-25-23(17-20)31(18-19-7-10-21(28)11-8-19)27(33)22-5-3-4-6-24(22)36(25,34)35/h3-12,17H,2,13-16,18H2,1H3

InChI Key

BSGCLGKLOVPUGV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767906

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.758

Distribution Coefficient, logD

2.581

Water Solubility, LogSw

-3.39

Polar Surface Area

64.566

Acid Dissociation Constant (pKa)

26.29

Base Dissociation Constant (pKb)

7.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

C530-1223 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-infective Library (19449 compounds)

Antiviral Annotated Library (21441 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Recognition Elements PPI Library (24135 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C530-1223 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1223?
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What is the minimum amount of C530-1223 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1223
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1223
  • 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 C530-1223 available by request