8016-5789 Screening compound: ethyl 5-{[1-(4-chlorophenyl)-1-hydroxy-3-oxo-1,3-dihydro-2H-isoindol-2-yl]methyl}-2-furoate

8016-5789 Screening compound: ethyl 5-{[1-(4-chlorophenyl)-1-hydroxy-3-oxo-1,3-dihydro-2H-isoindol-2-yl]methyl}-2-furoate
8016-5789 Screening compound: ethyl 5-{[1-(4-chlorophenyl)-1-hydroxy-3-oxo-1,3-dihydro-2H-isoindol-2-yl]methyl}-2-furoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-5789
ethyl 5-{[1-(4-chlorophenyl)-1-hydroxy-3-oxo-1,3-dihydro-2H-isoindol-2-yl]methyl}-2-furoate

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

8016-5789

Molecular Formula

C22H18ClNO5 (C22 H18 ClNO5)

Compound Name

ethyl 5-{[1-(4-chlorophenyl)-1-hydroxy-3-oxo-1,3-dihydro-2H-isoindol-2-yl]methyl}-2-furoate

IUPAC name

ethyl 5-{[1-(4-chlorophenyl)-1-hydroxy-3-oxo-23-dihydro-1H-isoindol-2-yl]methyl}furan-2-carboxylate

SMILES

CCOC(c1ccc(CN(C(c2c3cccc2)(c(cc2)ccc2Cl)O)C3=O)o1)=O

InChI

InChI=1S/C22H18ClNO5/c1-2-28-21(26)19-12-11-16(29-19)13-24-20(25)17-5-3-4-6-18(17)22(24,27)14-7-9-15(23)10-8-14/h3-12,27H,2,13H2,1H3/t22-/m1/s1

InChI Key

UAKIBVSJTHVAJG-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD05857506

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.84

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.748

Distribution Coefficient, logD

4.748

Water Solubility, LogSw

-4.64

Polar Surface Area

60.638

Acid Dissociation Constant (pKa)

13.99

Base Dissociation Constant (pKb)

-11.56

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.18

8016-5789 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 8016-5789 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5789?
Check Price and Availability of 8016-5789, 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 8016-5789 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5789
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5789
  • 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 8016-5789 available by request