E853-0811 Screening compound: ethyl 5-(2H-1,3-benzodioxol-5-yl)-6-(cyclooctylcarbamoyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

E853-0811 Screening compound: ethyl 5-(2H-1,3-benzodioxol-5-yl)-6-(cyclooctylcarbamoyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
E853-0811 Screening compound: ethyl 5-(2H-1,3-benzodioxol-5-yl)-6-(cyclooctylcarbamoyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E853-0811
ethyl 5-(2H-1,3-benzodioxol-5-yl)-6-(cyclooctylcarbamoyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-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

E853-0811

Molecular Formula

C26H32N4O6 (C26 H32 N4 O6)

Compound Name

ethyl 5-(2H-1,3-benzodioxol-5-yl)-6-(cyclooctylcarbamoyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

IUPAC name

ethyl 5-(2H-13-benzodioxol-5-yl)-6-(cyclooctylcarbamoyl)-6-methyl-4-oxo-4H5H6H7H-pyrazolo[15-a]pyrazine-2-carboxylate

SMILES

CCOC(c1nn(CC(C)(C(NC2CCCCCCC2)=O)N(c(cc2)cc3c2OCO3)C2=O)c2c1)=O

InChI

InChI=1S/C26H32N4O6/c1-3-34-24(32)19-14-20-23(31)30(18-11-12-21-22(13-18)36-16-35-21)26(2,15-29(20)28-19)25(33)27-17-9-7-5-4-6-8-10-17/h11-14,17H,3-10,15-16H2,1-2H3,(H,27,33)/t26-/m0/s1

InChI Key

MUYAIIINRQHXKJ-SANMLTNESA-N

MDL Number (MFCD)

MFCD14922473

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.981

Distribution Coefficient, logD

3.981

Water Solubility, LogSw

-3.94

Polar Surface Area

91.059

Acid Dissociation Constant (pKa)

14.10

Base Dissociation Constant (pKb)

1.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.80

E853-0811 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with E853-0811 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E853-0811?
Check Price and Availability of E853-0811, 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 E853-0811 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E853-0811
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E853-0811
  • 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 E853-0811 available by request