C447-0952 Screening compound: 1,3-dimethyl 5-(2-cyclohexyl-3-oxo-2,3-dihydro-1H-isoindole-4-amido)benzene-1,3-dicarboxylate

C447-0952 Screening compound: 1,3-dimethyl 5-(2-cyclohexyl-3-oxo-2,3-dihydro-1H-isoindole-4-amido)benzene-1,3-dicarboxylate
C447-0952 Screening compound: 1,3-dimethyl 5-(2-cyclohexyl-3-oxo-2,3-dihydro-1H-isoindole-4-amido)benzene-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C447-0952
1,3-dimethyl 5-(2-cyclohexyl-3-oxo-2,3-dihydro-1H-isoindole-4-amido)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

C447-0952

Molecular Formula

C25H26N2O6 (C25 H26 N2 O6)

Compound Name

1,3-dimethyl 5-(2-cyclohexyl-3-oxo-2,3-dihydro-1H-isoindole-4-amido)benzene-1,3-dicarboxylate

IUPAC name

13-dimethyl 5-(2-cyclohexyl-3-oxo-23-dihydro-1H-isoindole-4-amido)benzene-13-dicarboxylate

SMILES

COC(c1cc(NC(c(cccc2CN3C4CCCCC4)c2C3=O)=O)cc(C(OC)=O)c1)=O

InChI

InChI=1S/C25H26N2O6/c1-32-24(30)16-11-17(25(31)33-2)13-18(12-16)26-22(28)20-10-6-7-15-14-27(23(29)21(15)20)19-8-4-3-5-9-19/h6-7,10-13,19H,3-5,8-9,14H2,1-2H3,(H,26,28)

InChI Key

BYDRVUUVIXSFNO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758730

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.49

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.683

Distribution Coefficient, logD

4.682

Water Solubility, LogSw

-4.64

Polar Surface Area

81.711

Acid Dissociation Constant (pKa)

10.00

Base Dissociation Constant (pKb)

-3.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

C447-0952 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

SH2 Library (10483 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Endocrine
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • PPI modulators
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C447-0952 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C447-0952?
Check Price and Availability of C447-0952, 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 C447-0952 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C447-0952
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C447-0952
  • 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 C447-0952 available by request