F089-0072 Screening compound: methyl 10-[2-(3-ethylanilino)-2-oxoethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

F089-0072 Screening compound: methyl 10-[2-(3-ethylanilino)-2-oxoethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate
F089-0072 Screening compound: methyl 10-[2-(3-ethylanilino)-2-oxoethyl]-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 F089-0072
methyl 10-[2-(3-ethylanilino)-2-oxoethyl]-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

F089-0072

Molecular Formula

C25H22N2O6S (C25 H22 N2 O6 S)

Compound Name

methyl 10-[2-(3-ethylanilino)-2-oxoethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

IUPAC name

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

SMILES

CCc1cccc(NC(CN(c(cc(cc2)C(OC)=O)c2S(c2c3cccc2)(=O)=O)C3=O)=O)c1

InChI

InChI=1S/C25H22N2O6S/c1-3-16-7-6-8-18(13-16)26-23(28)15-27-20-14-17(25(30)33-2)11-12-22(20)34(31,32)21-10-5-4-9-19(21)24(27)29/h4-14H,3,15H2,1-2H3,(H,26,28)

InChI Key

MMECJZZKIXAEKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14940497

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.53

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.905

Distribution Coefficient, logD

3.905

Water Solubility, LogSw

-4.03

Polar Surface Area

88.704

Acid Dissociation Constant (pKa)

12.94

Base Dissociation Constant (pKb)

0.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

F089-0072 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with F089-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F089-0072?
Check Price and Availability of F089-0072, 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 F089-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F089-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F089-0072
  • 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 F089-0072 available by request