E589-3691 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide

E589-3691 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide
E589-3691 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E589-3691
2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide

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

E589-3691

Molecular Formula

C24H33N3O5S (C24 H33 N3 O5 S)

Compound Name

2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide

IUPAC name

2-[6-(azepane-1-sulfonyl)-3-oxo-34-dihydro-2H-14-benzoxazin-4-yl]-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide

SMILES

O=C(CN1c(cc(cc2)S(N3CCCCCC3)(=O)=O)c2OCC1=O)NCCC1=CCCCC1

InChI

InChI=1S/C24H33N3O5S/c28-23(25-13-12-19-8-4-3-5-9-19)17-27-21-16-20(10-11-22(21)32-18-24(27)29)33(30,31)26-14-6-1-2-7-15-26/h8,10-11,16H,1-7,9,12-15,17-18H2,(H,25,28)

InChI Key

WCXJIOAGIUIAPL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14900854

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.61

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.794

Distribution Coefficient, logD

2.794

Water Solubility, LogSw

-3.49

Polar Surface Area

80.615

Acid Dissociation Constant (pKa)

15.04

Base Dissociation Constant (pKb)

2.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

58.30

E589-3691 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

GPCR Targeted Library (31838 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

References: we are preparing a list of scientific research reports with E589-3691 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E589-3691?
Check Price and Availability of E589-3691, 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 E589-3691 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E589-3691
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E589-3691
  • 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 E589-3691 available by request