E613-0076 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

E613-0076 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
E613-0076 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E613-0076
2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-(1,2,3,4-tetrahydroquinolin-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

E613-0076

Molecular Formula

C22H20N2O5 (C22 H20 N2 O5)

Compound Name

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

IUPAC name

2-{[5-(2H-13-benzodioxol-5-yl)-12-oxazol-3-yl]methoxy}-1-(1234-tetrahydroquinolin-1-yl)ethan-1-one

SMILES

O=C(COCc1noc(-c(cc2)cc3c2OCO3)c1)N(CCC1)c2c1cccc2

InChI

InChI=1S/C22H20N2O5/c25-22(24-9-3-5-15-4-1-2-6-18(15)24)13-26-12-17-11-20(29-23-17)16-7-8-19-21(10-16)28-14-27-19/h1-2,4,6-8,10-11H,3,5,9,12-14H2

InChI Key

MGLLXTVAIVDWNL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09783825

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.721

Distribution Coefficient, logD

3.721

Water Solubility, LogSw

-4.11

Polar Surface Area

62.604

Acid Dissociation Constant (pKa)

19.64

Base Dissociation Constant (pKb)

0.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

E613-0076 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Immune system
Mechanism of action:
  • Epigenetic
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E613-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E613-0076?
Check Price and Availability of E613-0076, 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 E613-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E613-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E613-0076
  • 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 E613-0076 available by request