G599-0289 Screening compound: ethyl 10-[2-(allylanilino)-2-oxoethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate

G599-0289 Screening compound: ethyl 10-[2-(allylanilino)-2-oxoethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate
G599-0289 Screening compound: ethyl 10-[2-(allylanilino)-2-oxoethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound G599-0289
ethyl 10-[2-(allylanilino)-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

G599-0289

Molecular Formula

C27H24N2O4S (C27 H24 N2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)cc(N2CC(N(CC=C)c3ccccc3)=O)c1Sc(cccc1)c1C2=O)=O

InChI

InChI=1S/C27H24N2O4S/c1-3-16-28(20-10-6-5-7-11-20)25(30)18-29-22-17-19(27(32)33-4-2)14-15-24(22)34-23-13-9-8-12-21(23)26(29)31/h3,5-15,17H,1,4,16,18H2,2H3

InChI Key

GOBWVJUWXNPVLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15022345

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.373

Distribution Coefficient, logD

5.373

Water Solubility, LogSw

-5.34

Polar Surface Area

51.499

Acid Dissociation Constant (pKa)

20.06

Base Dissociation Constant (pKb)

-0.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.80

G599-0289 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with G599-0289 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G599-0289?
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What is the minimum amount of G599-0289 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G599-0289
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G599-0289
  • 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 G599-0289 available by request