G599-0456 Screening compound: ethyl 10-{2-[(4-fluorobenzyl)amino]-2-oxoethyl}-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate

G599-0456 Screening compound: ethyl 10-{2-[(4-fluorobenzyl)amino]-2-oxoethyl}-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate
G599-0456 Screening compound: ethyl 10-{2-[(4-fluorobenzyl)amino]-2-oxoethyl}-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound G599-0456
ethyl 10-{2-[(4-fluorobenzyl)amino]-2-oxoethyl}-11-oxo-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

G599-0456

Molecular Formula

C25H21FN2O4S (C25 H21 FN2 O4 S)

Compound Name

ethyl 10-{2-[(4-fluorobenzyl)amino]-2-oxoethyl}-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate

IUPAC name

ethyl 9-({[(4-fluorophenyl)methyl]carbamoyl}methyl)-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxylate

SMILES

CCOC(c(cc1)cc(N2CC(NCc(cc3)ccc3F)=O)c1Sc(cccc1)c1C2=O)=O

InChI

InChI=1S/C25H21FN2O4S/c1-2-32-25(31)17-9-12-22-20(13-17)28(24(30)19-5-3-4-6-21(19)33-22)15-23(29)27-14-16-7-10-18(26)11-8-16/h3-13H,2,14-15H2,1H3,(H,27,29)

InChI Key

QTHOYLKNLMSLJO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27145778

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.841

Distribution Coefficient, logD

4.841

Water Solubility, LogSw

-4.47

Polar Surface Area

60.626

Acid Dissociation Constant (pKa)

12.81

Base Dissociation Constant (pKb)

-2.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

G599-0456 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Peptidomimetic Library (37031 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with G599-0456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G599-0456?
Check Price and Availability of G599-0456, 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 G599-0456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G599-0456
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G599-0456
  • 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 G599-0456 available by request