4973-0050 Screening compound: 3,4-dimethyl 2-[6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

4973-0050 Screening compound: 3,4-dimethyl 2-[6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate
4973-0050 Screening compound: 3,4-dimethyl 2-[6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4973-0050
3,4-dimethyl 2-[6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-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

4973-0050

Molecular Formula

C25H26N2O7S (C25 H26 N2 O7 S)

Compound Name

3,4-dimethyl 2-[6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

IUPAC name

34-dimethyl 2-[6-(13-dioxo-23-dihydro-1H-isoindol-2-yl)hexanamido]-4H5H6H-cyclopenta[b]thiophene-34-dicarboxylate

SMILES

COC(C(CC1)c2c1sc(NC(CCCCCN(C(c1c3cccc1)=O)C3=O)=O)c2C(OC)=O)=O

InChI

InChI=1S/C25H26N2O7S/c1-33-24(31)16-11-12-17-19(16)20(25(32)34-2)21(35-17)26-18(28)10-4-3-7-13-27-22(29)14-8-5-6-9-15(14)23(27)30/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3,(H,26,28)/t16-/m0/s1

InChI Key

KACPEBYPNQTHPN-INIZCTEOSA-N

MDL Number (MFCD)

MFCD01650674

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.56

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.942

Distribution Coefficient, logD

1.108

Water Solubility, LogSw

-3.51

Polar Surface Area

95.048

Acid Dissociation Constant (pKa)

5.57

Base Dissociation Constant (pKb)

-5.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

4973-0050 in Drug Discovery

Included in Screening Libraries

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4973-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4973-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4973-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4973-0050
  • 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 4973-0050 available by request