E021-0687 Screening compound: N~6~-cyclooctyl-6-methyl-8-oxo-7-(2-thienylmethyl)-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide

E021-0687 Screening compound: N~6~-cyclooctyl-6-methyl-8-oxo-7-(2-thienylmethyl)-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide
E021-0687 Screening compound: N~6~-cyclooctyl-6-methyl-8-oxo-7-(2-thienylmethyl)-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 E021-0687
N~6~-cyclooctyl-6-methyl-8-oxo-7-(2-thienylmethyl)-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

E021-0687

Molecular Formula

C24H29N3O2S2 (C24 H29 N3 O2 S2)

Compound Name

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

IUPAC name

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

SMILES

CC(Cn1c2cc3c1ccs3)(C(NC1CCCCCCC1)=O)N(Cc1cccs1)C2=O

InChI

InChI=1S/C24H29N3O2S2/c1-24(23(29)25-17-8-5-3-2-4-6-9-17)16-26-19-11-13-31-21(19)14-20(26)22(28)27(24)15-18-10-7-12-30-18/h7,10-14,17H,2-6,8-9,15-16H2,1H3,(H,25,29)/t24-/m0/s1

InChI Key

ZAVWIBHXKPIBCV-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD14840325

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.65

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.643

Distribution Coefficient, logD

5.643

Water Solubility, LogSw

-5.26

Polar Surface Area

43.105

Acid Dissociation Constant (pKa)

13.87

Base Dissociation Constant (pKb)

1.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

E021-0687 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 E021-0687 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E021-0687?
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What is the minimum amount of E021-0687 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E021-0687
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E021-0687
  • 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 E021-0687 available by request