E021-0696 Screening compound: N~6~-cyclooctyl-7-(2-ethoxybenzyl)-6-methyl-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide

E021-0696 Screening compound: N~6~-cyclooctyl-7-(2-ethoxybenzyl)-6-methyl-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide
E021-0696 Screening compound: N~6~-cyclooctyl-7-(2-ethoxybenzyl)-6-methyl-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E021-0696
N~6~-cyclooctyl-7-(2-ethoxybenzyl)-6-methyl-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide

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

E021-0696

Molecular Formula

C28H35N3O3S (C28 H35 N3 O3 S)

Compound Name

N~6~-cyclooctyl-7-(2-ethoxybenzyl)-6-methyl-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide

IUPAC name

N-cyclooctyl-10-[(2-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-110-diazatricyclo[6.4.0.0^{26}]dodeca-2(6)37-triene-11-carboxamide

SMILES

CCOc1c(CN(C(C)(Cn2c3cc4c2ccs4)C(NC2CCCCCCC2)=O)C3=O)cccc1

InChI

InChI=1S/C28H35N3O3S/c1-3-34-24-14-10-9-11-20(24)18-31-26(32)23-17-25-22(15-16-35-25)30(23)19-28(31,2)27(33)29-21-12-7-5-4-6-8-13-21/h9-11,14-17,21H,3-8,12-13,18-19H2,1-2H3,(H,29,33)/t28-/m0/s1

InChI Key

YRXFZKJWASKTJN-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD14840331

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.67

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.326

Distribution Coefficient, logD

6.326

Water Solubility, LogSw

-5.32

Polar Surface Area

49.297

Acid Dissociation Constant (pKa)

13.87

Base Dissociation Constant (pKb)

3.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

E021-0696 in Drug Discovery

Included in Screening Libraries

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with E021-0696 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E021-0696?
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What is the minimum amount of E021-0696 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E021-0696
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E021-0696
  • 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 E021-0696 available by request