F089-0097 Screening compound: methyl 10-(3-cyanobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

F089-0097 Screening compound: methyl 10-(3-cyanobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate
F089-0097 Screening compound: methyl 10-(3-cyanobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound F089-0097
methyl 10-(3-cyanobenzyl)-5,5,11-trioxo-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

F089-0097

Molecular Formula

C23H16N2O5S (C23 H16 N2 O5 S)

Compound Name

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

IUPAC name

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

SMILES

COC(c(cc1)cc(N(Cc2cc(C#N)ccc2)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C23H16N2O5S/c1-30-23(27)17-9-10-21-19(12-17)25(14-16-6-4-5-15(11-16)13-24)22(26)18-7-2-3-8-20(18)31(21,28)29/h2-12H,14H2,1H3

InChI Key

YLPHFASIGNYKIF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14940500

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.283

Distribution Coefficient, logD

3.283

Water Solubility, LogSw

-3.79

Polar Surface Area

82.611

Acid Dissociation Constant (pKa)

26.76

Base Dissociation Constant (pKb)

-10.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

F089-0097 in Drug Discovery

Included in Screening Libraries

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)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with F089-0097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F089-0097?
Check Price and Availability of F089-0097, 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 F089-0097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F089-0097
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F089-0097
  • 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 F089-0097 available by request