E589-0857 Screening compound: N-cycloheptyl-3-[(2-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)sulfonyl]propanamide

E589-0857 Screening compound: N-cycloheptyl-3-[(2-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
E589-0857 Screening compound: N-cycloheptyl-3-[(2-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)sulfonyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E589-0857
N-cycloheptyl-3-[(2-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)sulfonyl]propanamide

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

E589-0857

Molecular Formula

C20H28N2O4S2 (C20 H28 N2 O4 S2)

Compound Name

N-cycloheptyl-3-[(2-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)sulfonyl]propanamide

IUPAC name

N-cycloheptyl-3-[(2-ethyl-3-oxo-34-dihydro-2H-14-benzothiazin-6-yl)sulfonyl]propanamide

SMILES

CCC1Sc(ccc(S(CCC(NC2CCCCCC2)=O)(=O)=O)c2)c2NC1=O

InChI

InChI=1S/C20H28N2O4S2/c1-2-17-20(24)22-16-13-15(9-10-18(16)27-17)28(25,26)12-11-19(23)21-14-7-5-3-4-6-8-14/h9-10,13-14,17H,2-8,11-12H2,1H3,(H,21,23)(H,22,24)/t17-/m1/s1

InChI Key

FHKKXMYDZACFLR-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD14900266

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.388

Distribution Coefficient, logD

3.388

Water Solubility, LogSw

-3.86

Polar Surface Area

78.409

Acid Dissociation Constant (pKa)

11.97

Base Dissociation Constant (pKb)

-0.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

E589-0857 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

KRAS-Targeted Library (16000 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with E589-0857 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E589-0857?
Check Price and Availability of E589-0857, 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 E589-0857 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E589-0857
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E589-0857
  • 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 E589-0857 available by request