C561-0194 Screening compound: 3-(benzylsulfanyl)-N-(2-methoxyethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

C561-0194 Screening compound: 3-(benzylsulfanyl)-N-(2-methoxyethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
C561-0194 Screening compound: 3-(benzylsulfanyl)-N-(2-methoxyethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0194
3-(benzylsulfanyl)-N-(2-methoxyethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)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

C561-0194

Molecular Formula

C21H24N2O3S (C21 H24 N2 O3 S)

Compound Name

3-(benzylsulfanyl)-N-(2-methoxyethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

IUPAC name

(2R)-3-(benzylsulfanyl)-N-(2-methoxyethyl)-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)propanamide

SMILES

COCCNC(C(CSCc1ccccc1)N(Cc1c2cccc1)C2=O)=O

InChI

InChI=1S/C21H24N2O3S/c1-26-12-11-22-20(24)19(15-27-14-16-7-3-2-4-8-16)23-13-17-9-5-6-10-18(17)21(23)25/h2-10,19H,11-15H2,1H3,(H,22,24)/t19-/m0/s1

InChI Key

RENJTWZHTMPQRI-IBGZPJMESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.748

Distribution Coefficient, logD

2.748

Water Solubility, LogSw

-3.39

Polar Surface Area

48.845

Acid Dissociation Constant (pKa)

13.65

Base Dissociation Constant (pKb)

2.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

C561-0194 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D Mimetics PPI Library (1617 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • 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 C561-0194 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0194?
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What is the minimum amount of C561-0194 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0194
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0194
  • 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 C561-0194 available by request