E021-0591 Screening compound: 7-(1-benzyl-4-piperidyl)-N~6~-cyclopentyl-6-methyl-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide

E021-0591 Screening compound: 7-(1-benzyl-4-piperidyl)-N~6~-cyclopentyl-6-methyl-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide
E021-0591 Screening compound: 7-(1-benzyl-4-piperidyl)-N~6~-cyclopentyl-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 E021-0591
7-(1-benzyl-4-piperidyl)-N~6~-cyclopentyl-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

E021-0591

Molecular Formula

C28H34N4O2S (C28 H34 N4 O2 S)

Compound Name

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

IUPAC name

10-(1-benzylpiperidin-4-yl)-N-cyclopentyl-11-methyl-9-oxo-5-thia-110-diazatricyclo[6.4.0.0^{26}]dodeca-2(6)37-triene-11-carboxamide

SMILES

CC(Cn1c2cc3c1ccs3)(C(NC1CCCC1)=O)N(C1CCN(Cc3ccccc3)CC1)C2=O

InChI

InChI=1S/C28H34N4O2S/c1-28(27(34)29-21-9-5-6-10-21)19-31-23-13-16-35-25(23)17-24(31)26(33)32(28)22-11-14-30(15-12-22)18-20-7-3-2-4-8-20/h2-4,7-8,13,16-17,21-22H,5-6,9-12,14-15,18-19H2,1H3,(H,29,34)/t28-/m0/s1

InChI Key

VSHKJGLVEWLCJJ-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD27597553

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.67

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.743

Distribution Coefficient, logD

3.609

Water Solubility, LogSw

-4.49

Polar Surface Area

44.883

Acid Dissociation Constant (pKa)

15.20

Base Dissociation Constant (pKb)

8.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

E021-0591 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Anti-HIV1 Library (19540 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E021-0591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E021-0591?
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What is the minimum amount of E021-0591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E021-0591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E021-0591
  • 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 E021-0591 available by request