C561-0222 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

C561-0222 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
C561-0222 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0222
N-[(2H-1,3-benzodioxol-5-yl)methyl]-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

C561-0222

Molecular Formula

C21H22N2O4S (C21 H22 N2 O4 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

IUPAC name

(2S)-N-[(2H-13-benzodioxol-5-yl)methyl]-4-(methylsulfanyl)-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)butanamide

SMILES

CSCCC(C(NCc(cc1)cc2c1OCO2)=O)N(Cc1c2cccc1)C2=O

InChI

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

InChI Key

GAOFENDJJWRQIJ-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

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.725

Distribution Coefficient, logD

2.725

Water Solubility, LogSw

-3.46

Polar Surface Area

57.776

Acid Dissociation Constant (pKa)

14.33

Base Dissociation Constant (pKb)

0.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

C561-0222 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C561-0222 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0222?
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What is the minimum amount of C561-0222 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0222
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0222
  • 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 C561-0222 available by request