C529-0561 Screening compound: ethyl 1-{[10-(4-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}-3-piperidinecarboxylate

C529-0561 Screening compound: ethyl 1-{[10-(4-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}-3-piperidinecarboxylate
C529-0561 Screening compound: ethyl 1-{[10-(4-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}-3-piperidinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C529-0561
ethyl 1-{[10-(4-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}-3-piperidinecarboxylate

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

C529-0561

Molecular Formula

C29H27ClN2O5S (C29 H27 ClN2 O5 S)

Compound Name

ethyl 1-{[10-(4-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}-3-piperidinecarboxylate

IUPAC name

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

SMILES

CCOC(C(CCC1)CN1C(c(cc1)cc(N(Cc(cc2)ccc2Cl)C(c2c3cccc2)=O)c1S3=O)=O)=O

InChI

InChI=1S/C29H29ClN2O5S/c1-2-37-29(35)21-6-5-15-31(18-21)27(33)20-11-14-26-24(16-20)32(17-19-9-12-22(30)13-10-19)28(34)23-7-3-4-8-25(23)38(26)36/h3-4,7-14,16,21H,2,5-6,15,17-18,38H2,1H3

InChI Key

DMHIQFQEGPFQAG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767270

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.06

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.980

Distribution Coefficient, logD

3.980

Water Solubility, LogSw

-4.40

Polar Surface Area

68.120

Acid Dissociation Constant (pKa)

22.44

Base Dissociation Constant (pKb)

-3.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.60

C529-0561 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C529-0561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0561?
Check Price and Availability of C529-0561, 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 C529-0561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0561
  • 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 C529-0561 available by request