C561-0229 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

C561-0229 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
C561-0229 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0229
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanyl)-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

C561-0229

Molecular Formula

C21H22N2O4S (C21 H22 N2 O4 S)

Compound Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

IUPAC name

(2S)-N-(23-dihydro-14-benzodioxin-6-yl)-4-(methylsulfanyl)-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)butanamide

SMILES

CSCCC(C(Nc(cc1)cc2c1OCCO2)=O)N(Cc1c2cccc1)C2=O

InChI

InChI=1S/C21H22N2O4S/c1-28-11-8-17(23-13-14-4-2-3-5-16(14)21(23)25)20(24)22-15-6-7-18-19(12-15)27-10-9-26-18/h2-7,12,17H,8-11,13H2,1H3,(H,22,24)/t17-/m0/s1

InChI Key

KHCHJNNVWYGJSP-KRWDZBQOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.184

Distribution Coefficient, logD

2.184

Water Solubility, LogSw

-3.12

Polar Surface Area

55.162

Acid Dissociation Constant (pKa)

11.03

Base Dissociation Constant (pKb)

2.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

C561-0229 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D Mimetics PPI Library (1617 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
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C561-0229 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0229?
Check Price and Availability of C561-0229, 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 C561-0229 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0229
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0229
  • 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 C561-0229 available by request