C561-0500 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

C561-0500 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
C561-0500 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0500
N-[2-(3,4-diethoxyphenyl)ethyl]-4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

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

C561-0500

Molecular Formula

C25H32N2O6S (C25 H32 N2 O6 S)

Compound Name

N-[2-(3,4-diethoxyphenyl)ethyl]-4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

IUPAC name

(2S)-N-[2-(34-diethoxyphenyl)ethyl]-4-methanesulfonyl-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)butanamide

SMILES

CCOc(ccc(CCNC(C(CCS(C)(=O)=O)N(Cc1c2cccc1)C2=O)=O)c1)c1OCC

InChI

InChI=1S/C25H32N2O6S/c1-4-32-22-11-10-18(16-23(22)33-5-2)12-14-26-24(28)21(13-15-34(3,30)31)27-17-19-8-6-7-9-20(19)25(27)29/h6-11,16,21H,4-5,12-15,17H2,1-3H3,(H,26,28)/t21-/m0/s1

InChI Key

NTCZWEYVKVQTCW-NRFANRHFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.6

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.260

Distribution Coefficient, logD

1.260

Water Solubility, LogSw

-2.58

Polar Surface Area

83.936

Acid Dissociation Constant (pKa)

14.19

Base Dissociation Constant (pKb)

-0.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

C561-0500 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C561-0500 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0500?
Check Price and Availability of C561-0500, 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 C561-0500 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0500
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0500
  • 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 C561-0500 available by request