E613-0079 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

E613-0079 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
E613-0079 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E613-0079
2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

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

E613-0079

Molecular Formula

C24H22N4O6 (C24 H22 N4 O6)

Compound Name

2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

IUPAC name

2-{[5-(2H-13-benzodioxol-5-yl)-12-oxazol-3-yl]methoxy}-N-(15-dimethyl-3-oxo-2-phenyl-23-dihydro-1H-pyrazol-4-yl)acetamide

SMILES

CC(N(C)N(C1=O)c2ccccc2)=C1NC(COCc1noc(-c(cc2)cc3c2OCO3)c1)=O

InChI

InChI=1S/C24H22N4O6/c1-15-23(24(30)28(27(15)2)18-6-4-3-5-7-18)25-22(29)13-31-12-17-11-20(34-26-17)16-8-9-19-21(10-16)33-14-32-19/h3-11H,12-14H2,1-2H3,(H,25,29)

InChI Key

BYSIXWJPKFOHBC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14904003

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.927

Distribution Coefficient, logD

1.824

Water Solubility, LogSw

-2.67

Polar Surface Area

91.078

Acid Dissociation Constant (pKa)

7.97

Base Dissociation Constant (pKb)

-7.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

E613-0079 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Anti-HIV1 Library (19540 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E613-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E613-0079?
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What is the minimum amount of E613-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E613-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E613-0079
  • 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 E613-0079 available by request