E613-0046 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one

E613-0046 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one
E613-0046 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E613-0046
2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one

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

E613-0046

Molecular Formula

C23H22FN3O5 (C23 H22 FN3 O5)

Compound Name

2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one

IUPAC name

2-{[5-(2H-13-benzodioxol-5-yl)-12-oxazol-3-yl]methoxy}-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one

SMILES

O=C(COCc1noc(-c(cc2)cc3c2OCO3)c1)N(CC1)CCN1c(cc1)ccc1F

InChI

InChI=1S/C23H22FN3O5/c24-17-2-4-19(5-3-17)26-7-9-27(10-8-26)23(28)14-29-13-18-12-21(32-25-18)16-1-6-20-22(11-16)31-15-30-20/h1-6,11-12H,7-10,13-15H2

InChI Key

QKECHJCMUVJMPA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09783811

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.129

Distribution Coefficient, logD

3.129

Water Solubility, LogSw

-3.18

Polar Surface Area

67.200

Acid Dissociation Constant (pKa)

21.21

Base Dissociation Constant (pKb)

2.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

E613-0046 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with E613-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E613-0046?
Check Price and Availability of E613-0046, 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 E613-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E613-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E613-0046
  • 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 E613-0046 available by request