E236-0083 Screening compound: 7-(3-bromobenzyl)-N~6~-cyclooctyl-2-ethyl-8-oxo-6-phenyl-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide

E236-0083 Screening compound: 7-(3-bromobenzyl)-N~6~-cyclooctyl-2-ethyl-8-oxo-6-phenyl-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide
E236-0083 Screening compound: 7-(3-bromobenzyl)-N~6~-cyclooctyl-2-ethyl-8-oxo-6-phenyl-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 E236-0083
7-(3-bromobenzyl)-N~6~-cyclooctyl-2-ethyl-8-oxo-6-phenyl-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

E236-0083

Molecular Formula

C33H36BrN3O2S (C33 H36 BrN3 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCc1cc(n(CC(C(NC2CCCCCCC2)=O)(c2ccccc2)N(Cc2cccc(Br)c2)C2=O)c2c2)c2s1

InChI

InChI=1S/C33H36BrN3O2S/c1-2-27-19-28-30(40-27)20-29-31(38)37(21-23-12-11-15-25(34)18-23)33(22-36(28)29,24-13-7-6-8-14-24)32(39)35-26-16-9-4-3-5-10-17-26/h6-8,11-15,18-20,26H,2-5,9-10,16-17,21-22H2,1H3,(H,35,39)/t33-/m1/s1

InChI Key

AFFJWHNFPAATGV-MGBGTMOVSA-N

MDL Number (MFCD)

MFCD14851846

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

618.64

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

8.851

Distribution Coefficient, logD

8.851

Water Solubility, LogSw

-5.53

Polar Surface Area

42.224

Acid Dissociation Constant (pKa)

13.25

Base Dissociation Constant (pKb)

2.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.40

E236-0083 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 E236-0083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E236-0083?
Check Price and Availability of E236-0083, 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 E236-0083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E236-0083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E236-0083
  • 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 E236-0083 available by request