C561-0058 Screening compound: 1,3-diethyl 5-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetamido]benzene-1,3-dicarboxylate

C561-0058 Screening compound: 1,3-diethyl 5-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetamido]benzene-1,3-dicarboxylate
C561-0058 Screening compound: 1,3-diethyl 5-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetamido]benzene-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0058
1,3-diethyl 5-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetamido]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

C561-0058

Molecular Formula

C28H26N2O6 (C28 H26 N2 O6)

Compound Name

1,3-diethyl 5-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetamido]benzene-1,3-dicarboxylate

IUPAC name

13-diethyl 5-[(2R)-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)-2-phenylacetamido]benzene-13-dicarboxylate

SMILES

CCOC(c1cc(NC(C(c2ccccc2)N(Cc2c3cccc2)C3=O)=O)cc(C(OCC)=O)c1)=O

InChI

InChI=1S/C28H26N2O6/c1-3-35-27(33)20-14-21(28(34)36-4-2)16-22(15-20)29-25(31)24(18-10-6-5-7-11-18)30-17-19-12-8-9-13-23(19)26(30)32/h5-16,24H,3-4,17H2,1-2H3,(H,29,31)/t24-/m1/s1

InChI Key

GDJXRSMFEKZNHV-XMMPIXPASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.538

Distribution Coefficient, logD

5.538

Water Solubility, LogSw

-5.55

Polar Surface Area

80.610

Acid Dissociation Constant (pKa)

10.76

Base Dissociation Constant (pKb)

-2.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

C561-0058 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

Serine Proteases Inhibitors Library (32732 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
  • Cancer
  • Endocrine
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with C561-0058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0058?
Check Price and Availability of C561-0058, 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 C561-0058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0058
  • 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 C561-0058 available by request