E613-0054 Screening compound: ethyl 1-(2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}acetyl)piperidine-3-carboxylate

E613-0054 Screening compound: ethyl 1-(2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}acetyl)piperidine-3-carboxylate
E613-0054 Screening compound: ethyl 1-(2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}acetyl)piperidine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E613-0054
ethyl 1-(2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}acetyl)piperidine-3-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

E613-0054

Molecular Formula

C21H24N2O7 (C21 H24 N2 O7)

Compound Name

ethyl 1-(2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}acetyl)piperidine-3-carboxylate

IUPAC name

ethyl 1-(2-{[5-(2H-13-benzodioxol-5-yl)-12-oxazol-3-yl]methoxy}acetyl)piperidine-3-carboxylate

SMILES

CCOC(C(CCC1)CN1C(COCc1noc(-c(cc2)cc3c2OCO3)c1)=O)=O

InChI

InChI=1S/C21H24N2O7/c1-2-27-21(25)15-4-3-7-23(10-15)20(24)12-26-11-16-9-18(30-22-16)14-5-6-17-19(8-14)29-13-28-17/h5-6,8-9,15H,2-4,7,10-13H2,1H3/t15-/m0/s1

InChI Key

RYOCTSJBIVQCJQ-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD14903990

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.323

Distribution Coefficient, logD

2.323

Water Solubility, LogSw

-2.67

Polar Surface Area

84.627

Acid Dissociation Constant (pKa)

20.95

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.60

E613-0054 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E613-0054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E613-0054?
Check Price and Availability of E613-0054, 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 E613-0054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E613-0054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E613-0054
  • 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 E613-0054 available by request