E589-3754 Screening compound: 6-(azepane-1-sulfonyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

E589-3754 Screening compound: 6-(azepane-1-sulfonyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
E589-3754 Screening compound: 6-(azepane-1-sulfonyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E589-3754
6-(azepane-1-sulfonyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

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

E589-3754

Molecular Formula

C20H27N3O5S (C20 H27 N3 O5 S)

Compound Name

6-(azepane-1-sulfonyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC name

6-(azepane-1-sulfonyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-34-dihydro-2H-14-benzoxazin-3-one

SMILES

O=C(CN1c(cc(cc2)S(N3CCCCCC3)(=O)=O)c2OCC1=O)N1CCCC1

InChI

InChI=1S/C20H27N3O5S/c24-19(21-9-5-6-10-21)14-23-17-13-16(7-8-18(17)28-15-20(23)25)29(26,27)22-11-3-1-2-4-12-22/h7-8,13H,1-6,9-12,14-15H2

InChI Key

FJJUOKXRMFURTO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14900887

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.780

Distribution Coefficient, logD

1.780

Water Solubility, LogSw

-2.76

Polar Surface Area

72.869

Acid Dissociation Constant (pKa)

20.50

Base Dissociation Constant (pKb)

-1.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

E589-3754 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E589-3754 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E589-3754?
Check Price and Availability of E589-3754, 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 E589-3754 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E589-3754
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E589-3754
  • 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 E589-3754 available by request