C561-0487 Screening compound: 1,3-dimethyl 5-[4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]benzene-1,3-dicarboxylate

C561-0487 Screening compound: 1,3-dimethyl 5-[4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]benzene-1,3-dicarboxylate
C561-0487 Screening compound: 1,3-dimethyl 5-[4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]benzene-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0487
1,3-dimethyl 5-[4-methanesulfonyl-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

C561-0487

Molecular Formula

C23H24N2O8S (C23 H24 N2 O8 S)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C23H24N2O8S/c1-32-22(28)15-10-16(23(29)33-2)12-17(11-15)24-20(26)19(8-9-34(3,30)31)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

YMQRHPYHLJVMNY-IBGZPJMESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.52

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.966

Distribution Coefficient, logD

1.966

Water Solubility, LogSw

-3.01

Polar Surface Area

110.699

Acid Dissociation Constant (pKa)

11.19

Base Dissociation Constant (pKb)

-3.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

C561-0487 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Human Receptors Annotated Library (5376 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Epigenetics Focused Set (26518 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C561-0487 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0487?
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What is the minimum amount of C561-0487 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0487
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0487
  • 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 C561-0487 available by request