C530-0952 Screening compound: 10-(4-chlorobenzyl)-8-{[4-(2-pyridyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

C530-0952 Screening compound: 10-(4-chlorobenzyl)-8-{[4-(2-pyridyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione
C530-0952 Screening compound: 10-(4-chlorobenzyl)-8-{[4-(2-pyridyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-0952
10-(4-chlorobenzyl)-8-{[4-(2-pyridyl)piperazino]carbonyl}-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

C530-0952

Molecular Formula

C30H25ClN4O4S (C30 H25 ClN4 O4 S)

Compound Name

10-(4-chlorobenzyl)-8-{[4-(2-pyridyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

IUPAC name

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

SMILES

O=C(c(cc1)cc(N(Cc(cc2)ccc2Cl)C(c2c3cccc2)=O)c1S3(=O)=O)N(CC1)CCN1c1ncccc1

InChI

InChI=1S/C30H25ClN4O4S/c31-23-11-8-21(9-12-23)20-35-25-19-22(29(36)34-17-15-33(16-18-34)28-7-3-4-14-32-28)10-13-27(25)40(38,39)26-6-2-1-5-24(26)30(35)37/h1-14,19H,15-18,20H2

InChI Key

ZUNBETAEKBZSBK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767745

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

573.07

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.463

Distribution Coefficient, logD

4.455

Water Solubility, LogSw

-4.65

Polar Surface Area

72.801

Acid Dissociation Constant (pKa)

24.69

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

C530-0952 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 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:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • GPCR
  • Kinases
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C530-0952 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0952?
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What is the minimum amount of C530-0952 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-0952
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-0952
  • 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 C530-0952 available by request