C561-0170 Screening compound: 3-(benzylsulfanyl)-N-[2-(3-methylphenyl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

C561-0170 Screening compound: 3-(benzylsulfanyl)-N-[2-(3-methylphenyl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
C561-0170 Screening compound: 3-(benzylsulfanyl)-N-[2-(3-methylphenyl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0170
3-(benzylsulfanyl)-N-[2-(3-methylphenyl)ethyl]-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

C561-0170

Molecular Formula

C27H28N2O2S (C27 H28 N2 O2 S)

Compound Name

3-(benzylsulfanyl)-N-[2-(3-methylphenyl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

IUPAC name

(2R)-3-(benzylsulfanyl)-N-[2-(3-methylphenyl)ethyl]-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)propanamide

SMILES

Cc1cccc(CCNC(C(CSCc2ccccc2)N(Cc2c3cccc2)C3=O)=O)c1

InChI

InChI=1S/C27H28N2O2S/c1-20-8-7-11-21(16-20)14-15-28-26(30)25(19-32-18-22-9-3-2-4-10-22)29-17-23-12-5-6-13-24(23)27(29)31/h2-13,16,25H,14-15,17-19H2,1H3,(H,28,30)/t25-/m0/s1

InChI Key

MHRHSOXAMXPOHT-VWLOTQADSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.779

Distribution Coefficient, logD

4.779

Water Solubility, LogSw

-4.54

Polar Surface Area

40.231

Acid Dissociation Constant (pKa)

13.57

Base Dissociation Constant (pKb)

3.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

C561-0170 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
Therapeutical areas:
  • Cancer
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • PPI modulators
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C561-0170 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0170?
Check Price and Availability of C561-0170, 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 C561-0170 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0170
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0170
  • 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 C561-0170 available by request