C561-0180 Screening compound: 3-(benzylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

C561-0180 Screening compound: 3-(benzylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
C561-0180 Screening compound: 3-(benzylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0180
3-(benzylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)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

C561-0180

Molecular Formula

C28H30N2O4S (C28 H30 N2 O4 S)

Compound Name

3-(benzylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

IUPAC name

(2R)-3-(benzylsulfanyl)-N-[2-(34-dimethoxyphenyl)ethyl]-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)propanamide

SMILES

COc(ccc(CCNC(C(CSCc1ccccc1)N(Cc1c2cccc1)C2=O)=O)c1)c1OC

InChI

InChI=1S/C28H30N2O4S/c1-33-25-13-12-20(16-26(25)34-2)14-15-29-27(31)24(19-35-18-21-8-4-3-5-9-21)30-17-22-10-6-7-11-23(22)28(30)32/h3-13,16,24H,14-15,17-19H2,1-2H3,(H,29,31)/t24-/m0/s1

InChI Key

NQUHJEJDFFVGNY-DEOSSOPVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.706

Distribution Coefficient, logD

3.706

Water Solubility, LogSw

-3.98

Polar Surface Area

55.492

Acid Dissociation Constant (pKa)

13.57

Base Dissociation Constant (pKb)

2.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C561-0180 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

KRAS-Targeted Library (16000 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
  • Female
  • Congenital
  • Skin
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Kinases
  • Phosphatases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C561-0180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0180?
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What is the minimum amount of C561-0180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0180
  • 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 C561-0180 available by request