F037-0431 Screening compound: tetrahydro-2-furanylmethyl 10-(2-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

F037-0431 Screening compound: tetrahydro-2-furanylmethyl 10-(2-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate
F037-0431 Screening compound: tetrahydro-2-furanylmethyl 10-(2-methylbenzyl)-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 F037-0431
tetrahydro-2-furanylmethyl 10-(2-methylbenzyl)-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

F037-0431

Molecular Formula

C27H25NO6S (C27 H25 NO6 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1c(CN(c(cc(cc2)C(OCC3OCCC3)=O)c2S(c2c3cccc2)(=O)=O)C3=O)cccc1

InChI

InChI=1S/C27H25NO6S/c1-18-7-2-3-8-20(18)16-28-23-15-19(27(30)34-17-21-9-6-14-33-21)12-13-25(23)35(31,32)24-11-5-4-10-22(24)26(28)29/h2-5,7-8,10-13,15,21H,6,9,14,16-17H2,1H3/t21-/m1/s1

InChI Key

KAUUPCFXSVUITB-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD27096356

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.414

Distribution Coefficient, logD

4.414

Water Solubility, LogSw

-4.31

Polar Surface Area

73.893

Acid Dissociation Constant (pKa)

26.39

Base Dissociation Constant (pKb)

-12.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

F037-0431 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 F037-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F037-0431?
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What is the minimum amount of F037-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F037-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F037-0431
  • 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 F037-0431 available by request