G599-0076 Screening compound: ethyl 11-oxo-10-[3-(trifluoromethyl)benzyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate

G599-0076 Screening compound: ethyl 11-oxo-10-[3-(trifluoromethyl)benzyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate
G599-0076 Screening compound: ethyl 11-oxo-10-[3-(trifluoromethyl)benzyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound G599-0076
ethyl 11-oxo-10-[3-(trifluoromethyl)benzyl]-10,11-dihydrodibenzo[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

G599-0076

Molecular Formula

C24H18F3NO3S (C24 H18 F3 NO3 S)

Compound Name

ethyl 11-oxo-10-[3-(trifluoromethyl)benzyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate

IUPAC name

ethyl 10-oxo-9-{[3-(trifluoromethyl)phenyl]methyl}-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxylate

SMILES

CCOC(c(cc1)cc(N2Cc3cc(C(F)(F)F)ccc3)c1Sc(cccc1)c1C2=O)=O

InChI

InChI=1S/C24H18F3NO3S/c1-2-31-23(30)16-10-11-21-19(13-16)28(22(29)18-8-3-4-9-20(18)32-21)14-15-6-5-7-17(12-15)24(25,26)27/h3-13H,2,14H2,1H3

InChI Key

ULXWNVRJNVQOIP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15022238

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.585

Distribution Coefficient, logD

6.585

Water Solubility, LogSw

-5.74

Polar Surface Area

36.154

Acid Dissociation Constant (pKa)

26.76

Base Dissociation Constant (pKb)

-8.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

G599-0076 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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
  • 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 G599-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G599-0076?
Check Price and Availability of G599-0076, 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 G599-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G599-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G599-0076
  • 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 G599-0076 available by request