C429-0061 Screening compound: 3-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

C429-0061 Screening compound: 3-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
C429-0061 Screening compound: 3-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C429-0061
3-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

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

C429-0061

Molecular Formula

C12H13NO3S (C12 H13 NO3 S)

Compound Name

3-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

IUPAC name

(2S)-3-(methylsulfanyl)-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)propanoic acid

SMILES

CSCC(C(O)=O)N(Cc1c2cccc1)C2=O

InChI

InChI=1S/C12H13NO3S/c1-17-7-10(12(15)16)13-6-8-4-2-3-5-9(8)11(13)14/h2-5,10H,6-7H2,1H3,(H,15,16)/t10-/m0/s1

InChI Key

OPZUBEQBQMFUIZ-JTQLQIEISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

251.31

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.055

Distribution Coefficient, logD

-3.394

Water Solubility, LogSw

-2.31

Polar Surface Area

44.656

Acid Dissociation Constant (pKa)

2.95

Base Dissociation Constant (pKb)

-5.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

C429-0061 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Epigenetics Focused Set (26518 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
Mechanism of action:
  • PPI modulators
  • Epigenetic
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C429-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C429-0061?
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What is the minimum amount of C429-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C429-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C429-0061
  • 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 C429-0061 available by request