C529-0552 Screening compound: 10-(4-chlorobenzyl)-8-(morpholinocarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

C529-0552 Screening compound: 10-(4-chlorobenzyl)-8-(morpholinocarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione
C529-0552 Screening compound: 10-(4-chlorobenzyl)-8-(morpholinocarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C529-0552
10-(4-chlorobenzyl)-8-(morpholinocarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

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

C529-0552

Molecular Formula

C25H21ClN2O4S (C25 H21 ClN2 O4 S)

Compound Name

10-(4-chlorobenzyl)-8-(morpholinocarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

IUPAC name

9-[(4-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-210-dione

SMILES

O=C(c(cc1)cc(N(Cc(cc2)ccc2Cl)C(c2c3cccc2)=O)c1S3=O)N1CCOCC1

InChI

InChI=1S/C25H23ClN2O4S/c26-19-8-5-17(6-9-19)16-28-21-15-18(24(29)27-11-13-32-14-12-27)7-10-23(21)33(31)22-4-2-1-3-20(22)25(28)30/h1-10,15H,11-14,16,33H2

InChI Key

FRXYODPXJYUWMM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767264

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.97

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.872

Distribution Coefficient, logD

2.872

Water Solubility, LogSw

-3.84

Polar Surface Area

55.342

Acid Dissociation Constant (pKa)

26.29

Base Dissociation Constant (pKb)

-3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C529-0552 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 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)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C529-0552 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0552?
Check Price and Availability of C529-0552, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C529-0552 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0552
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0552
  • 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 C529-0552 available by request