C561-0241 Screening compound: 1,3-dimethyl 5-[4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]benzene-1,3-dicarboxylate

C561-0241 Screening compound: 1,3-dimethyl 5-[4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]benzene-1,3-dicarboxylate
C561-0241 Screening compound: 1,3-dimethyl 5-[4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]benzene-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0241
1,3-dimethyl 5-[4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]benzene-1,3-dicarboxylate

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

C561-0241

Molecular Formula

C23H24N2O6S (C23 H24 N2 O6 S)

Compound Name

1,3-dimethyl 5-[4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]benzene-1,3-dicarboxylate

IUPAC name

13-dimethyl 5-[(2S)-4-(methylsulfanyl)-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)butanamido]benzene-13-dicarboxylate

SMILES

COC(c1cc(NC(C(CCSC)N(Cc2c3cccc2)C3=O)=O)cc(C(OC)=O)c1)=O

InChI

InChI=1S/C23H24N2O6S/c1-30-22(28)15-10-16(23(29)31-2)12-17(11-15)24-20(26)19(8-9-32-3)25-13-14-6-4-5-7-18(14)21(25)27/h4-7,10-12,19H,8-9,13H2,1-3H3,(H,24,26)/t19-/m0/s1

InChI Key

CNJHXSNQJRJVFD-IBGZPJMESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.52

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.700

Distribution Coefficient, logD

3.700

Water Solubility, LogSw

-4.05

Polar Surface Area

81.686

Acid Dissociation Constant (pKa)

11.19

Base Dissociation Constant (pKb)

-2.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

C561-0241 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)

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 C561-0241 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0241?
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What is the minimum amount of C561-0241 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0241
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0241
  • 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 C561-0241 available by request