E021-0181 Screening compound: 7-(3-methoxybenzyl)-6-methyl-N~6~-(4-methylcyclohexyl)-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide

E021-0181 Screening compound: 7-(3-methoxybenzyl)-6-methyl-N~6~-(4-methylcyclohexyl)-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide
E021-0181 Screening compound: 7-(3-methoxybenzyl)-6-methyl-N~6~-(4-methylcyclohexyl)-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 E021-0181
7-(3-methoxybenzyl)-6-methyl-N~6~-(4-methylcyclohexyl)-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

E021-0181

Molecular Formula

C26H31N3O3S (C26 H31 N3 O3 S)

Compound Name

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

IUPAC name

10-[(3-methoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-110-diazatricyclo[6.4.0.0^{26}]dodeca-2(6)37-triene-11-carboxamide

SMILES

CC(CC1)CCC1NC(C(C)(Cn1c2cc3c1ccs3)N(Cc1cc(OC)ccc1)C2=O)=O

InChI

InChI=1S/C26H31N3O3S/c1-17-7-9-19(10-8-17)27-25(31)26(2)16-28-21-11-12-33-23(21)14-22(28)24(30)29(26)15-18-5-4-6-20(13-18)32-3/h4-6,11-14,17,19H,7-10,15-16H2,1-3H3,(H,27,31)/t17?,19?,26-/m0/s1

InChI Key

JAAOUOZNOFLEOL-QVTSAQFISA-N

MDL Number (MFCD)

MFCD27597446

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.62

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

5.858

Distribution Coefficient, logD

5.858

Water Solubility, LogSw

-5.47

Polar Surface Area

49.299

Acid Dissociation Constant (pKa)

14.54

Base Dissociation Constant (pKb)

1.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.20

E021-0181 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E021-0181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E021-0181?
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What is the minimum amount of E021-0181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E021-0181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E021-0181
  • 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 E021-0181 available by request