E786-0053 Screening compound: ethyl 4-[2-(4-chlorophenyl)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate

E786-0053 Screening compound: ethyl 4-[2-(4-chlorophenyl)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate
E786-0053 Screening compound: ethyl 4-[2-(4-chlorophenyl)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E786-0053
ethyl 4-[2-(4-chlorophenyl)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate

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

E786-0053

Molecular Formula

C17H17ClN2O4 (C17 H17 ClN2 O4)

Compound Name

ethyl 4-[2-(4-chlorophenyl)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate

IUPAC name

ethyl 4-[2-(4-chlorophenyl)-34-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(C(C1=O)=O)=C1c(cc1)ccc1Cl)=O

InChI

InChI=1S/C17H17ClN2O4/c1-2-24-17(23)20-9-7-19(8-10-20)14-13(15(21)16(14)22)11-3-5-12(18)6-4-11/h3-6H,2,7-10H2,1H3

InChI Key

UKSOMUJTIWZDHK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14918495

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.79

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.102

Distribution Coefficient, logD

3.102

Water Solubility, LogSw

-3.53

Polar Surface Area

52.934

Acid Dissociation Constant (pKa)

30.32

Base Dissociation Constant (pKb)

1.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

E786-0053 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Purinergic Library (3321 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with E786-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E786-0053?
Check Price and Availability of E786-0053, 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 E786-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E786-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E786-0053
  • 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 E786-0053 available by request