E021-0803 Screening compound: N~6~-cycloheptyl-7-(2-fluorobenzyl)-6-methyl-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide

E021-0803 Screening compound: N~6~-cycloheptyl-7-(2-fluorobenzyl)-6-methyl-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide
E021-0803 Screening compound: N~6~-cycloheptyl-7-(2-fluorobenzyl)-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 E021-0803
N~6~-cycloheptyl-7-(2-fluorobenzyl)-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

E021-0803

Molecular Formula

C25H28FN3O2S (C25 H28 FN3 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CC(Cn1c2cc3c1ccs3)(C(NC1CCCCCC1)=O)N(Cc(cccc1)c1F)C2=O

InChI

InChI=1S/C25H28FN3O2S/c1-25(24(31)27-18-9-4-2-3-5-10-18)16-28-20-12-13-32-22(20)14-21(28)23(30)29(25)15-17-8-6-7-11-19(17)26/h6-8,11-14,18H,2-5,9-10,15-16H2,1H3,(H,27,31)/t25-/m0/s1

InChI Key

UKRYJUFHWUQTQH-VWLOTQADSA-N

MDL Number (MFCD)

MFCD27597585

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.58

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

5.631

Distribution Coefficient, logD

5.631

Water Solubility, LogSw

-5.27

Polar Surface Area

42.086

Acid Dissociation Constant (pKa)

13.87

Base Dissociation Constant (pKb)

1.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

E021-0803 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 E021-0803 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E021-0803?
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What is the minimum amount of E021-0803 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E021-0803
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E021-0803
  • 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 E021-0803 available by request