F037-0074 Screening compound: ethyl 5,5,11-trioxo-10-[3-(trifluoromethyl)benzyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

F037-0074 Screening compound: ethyl 5,5,11-trioxo-10-[3-(trifluoromethyl)benzyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate
F037-0074 Screening compound: ethyl 5,5,11-trioxo-10-[3-(trifluoromethyl)benzyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound F037-0074
ethyl 5,5,11-trioxo-10-[3-(trifluoromethyl)benzyl]-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

F037-0074

Molecular Formula

C24H18F3NO5S (C24 H18 F3 NO5 S)

Compound Name

ethyl 5,5,11-trioxo-10-[3-(trifluoromethyl)benzyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

IUPAC name

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

SMILES

CCOC(c(cc1)cc(N(Cc2cc(C(F)(F)F)ccc2)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C24H18F3NO5S/c1-2-33-23(30)16-10-11-21-19(13-16)28(14-15-6-5-7-17(12-15)24(25,26)27)22(29)18-8-3-4-9-20(18)34(21,31)32/h3-13H,2,14H2,1H3

InChI Key

HJERCWYITZGPDA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14937931

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.47

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

4.976

Distribution Coefficient, logD

4.976

Water Solubility, LogSw

-4.63

Polar Surface Area

65.135

Acid Dissociation Constant (pKa)

26.76

Base Dissociation Constant (pKb)

-12.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

F037-0074 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 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)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with F037-0074 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F037-0074?
Check Price and Availability of F037-0074, 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 F037-0074 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F037-0074
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F037-0074
  • 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 F037-0074 available by request