F037-0085 Screening compound: ethyl 10-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

F037-0085 Screening compound: ethyl 10-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate
F037-0085 Screening compound: ethyl 10-[2-(2,4-dimethoxyanilino)-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 F037-0085
ethyl 10-[2-(2,4-dimethoxyanilino)-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

F037-0085

Molecular Formula

C26H24N2O8S (C26 H24 N2 O8 S)

Compound Name

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

IUPAC name

ethyl 9-{[(24-dimethoxyphenyl)carbamoyl]methyl}-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-6-carboxylate

SMILES

CCOC(c(cc1)cc(N(CC(Nc(ccc(OC)c2)c2OC)=O)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C26H24N2O8S/c1-4-36-26(31)16-9-12-23-20(13-16)28(25(30)18-7-5-6-8-22(18)37(23,32)33)15-24(29)27-19-11-10-17(34-2)14-21(19)35-3/h5-14H,4,15H2,1-3H3,(H,27,29)

InChI Key

NEVVEWNKYKDWFL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14937935

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.55

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.370

Distribution Coefficient, logD

3.370

Water Solubility, LogSw

-3.81

Polar Surface Area

102.760

Acid Dissociation Constant (pKa)

10.97

Base Dissociation Constant (pKb)

1.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

F037-0085 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with F037-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F037-0085?
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What is the minimum amount of F037-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F037-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F037-0085
  • 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 F037-0085 available by request