K780-0564 Screening compound: ethyl 10-(2-methylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

K780-0564 Screening compound: ethyl 10-(2-methylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxylate
K780-0564 Screening compound: ethyl 10-(2-methylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K780-0564
ethyl 10-(2-methylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

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

K780-0564

Molecular Formula

C24H21NO4S (C24 H21 NO4 S)

Compound Name

ethyl 10-(2-methylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

IUPAC name

ethyl 9-[(2-methylphenyl)methyl]-210-dioxo-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-6-carboxylate

SMILES

CCOC(c(cc1)cc(N(Cc2c(C)cccc2)C(c2c3cccc2)=O)c1S3=O)=O

InChI

InChI=1S/C24H23NO4S/c1-3-29-24(27)17-12-13-22-20(14-17)25(15-18-9-5-4-8-16(18)2)23(26)19-10-6-7-11-21(19)30(22)28/h4-14H,3,15,30H2,1-2H3

InChI Key

CBGGNATXIOTGDR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093777

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.708

Distribution Coefficient, logD

4.708

Water Solubility, LogSw

-4.40

Polar Surface Area

51.538

Acid Dissociation Constant (pKa)

26.39

Base Dissociation Constant (pKb)

-9.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

K780-0564 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

Antiparasite Library (23996 compounds)

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with K780-0564 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K780-0564?
Check Price and Availability of K780-0564, 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 K780-0564 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K780-0564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K780-0564
  • 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 K780-0564 available by request