C561-0176 Screening compound: 1,3-dimethyl 5-[3-(benzylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]benzene-1,3-dicarboxylate

C561-0176 Screening compound: 1,3-dimethyl 5-[3-(benzylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]benzene-1,3-dicarboxylate
C561-0176 Screening compound: 1,3-dimethyl 5-[3-(benzylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]benzene-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0176
1,3-dimethyl 5-[3-(benzylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]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

C561-0176

Molecular Formula

C28H26N2O6S (C28 H26 N2 O6 S)

Compound Name

1,3-dimethyl 5-[3-(benzylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]benzene-1,3-dicarboxylate

IUPAC name

13-dimethyl 5-[(2R)-3-(benzylsulfanyl)-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)propanamido]benzene-13-dicarboxylate

SMILES

COC(c1cc(NC(C(CSCc2ccccc2)N(Cc2c3cccc2)C3=O)=O)cc(C(OC)=O)c1)=O

InChI

InChI=1S/C28H26N2O6S/c1-35-27(33)20-12-21(28(34)36-2)14-22(13-20)29-25(31)24(17-37-16-18-8-4-3-5-9-18)30-15-19-10-6-7-11-23(19)26(30)32/h3-14,24H,15-17H2,1-2H3,(H,29,31)/t24-/m0/s1

InChI Key

GRSUVPZDVZAXDT-DEOSSOPVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.59

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.903

Distribution Coefficient, logD

4.903

Water Solubility, LogSw

-4.75

Polar Surface Area

81.415

Acid Dissociation Constant (pKa)

10.56

Base Dissociation Constant (pKb)

-3.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

C561-0176 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 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
  • Female
  • Congenital
  • Skin
  • Cancer
  • Cancer
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C561-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0176?
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What is the minimum amount of C561-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0176
  • 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 C561-0176 available by request