F037-0079 Screening compound: ethyl 5,5,11-trioxo-10-(4-vinylbenzyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

F037-0079 Screening compound: ethyl 5,5,11-trioxo-10-(4-vinylbenzyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate
F037-0079 Screening compound: ethyl 5,5,11-trioxo-10-(4-vinylbenzyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound F037-0079
ethyl 5,5,11-trioxo-10-(4-vinylbenzyl)-10,11-dihydro-5H-5lambda~6~-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

F037-0079

Molecular Formula

C25H21NO5S (C25 H21 NO5 S)

Compound Name

ethyl 5,5,11-trioxo-10-(4-vinylbenzyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

IUPAC name

ethyl 9-[(4-ethenylphenyl)methyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-6-carboxylate

SMILES

CCOC(c(cc1)cc(N(Cc2ccc(C=C)cc2)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C25H21NO5S/c1-3-17-9-11-18(12-10-17)16-26-21-15-19(25(28)31-4-2)13-14-23(21)32(29,30)22-8-6-5-7-20(22)24(26)27/h3,5-15H,1,4,16H2,2H3

InChI Key

OMHNZYSDQLHCRX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14937934

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.813

Distribution Coefficient, logD

4.813

Water Solubility, LogSw

-4.53

Polar Surface Area

65.135

Acid Dissociation Constant (pKa)

26.76

Base Dissociation Constant (pKb)

-12.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

F037-0079 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-infective Library (19449 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with F037-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F037-0079?
Check Price and Availability of F037-0079, 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 F037-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F037-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F037-0079
  • 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 F037-0079 available by request