E021-1416 Screening compound: 2-ethyl-7-(2-fluorobenzyl)-6-methyl-N~6~-(4-methylcyclohexyl)-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide

E021-1416 Screening compound: 2-ethyl-7-(2-fluorobenzyl)-6-methyl-N~6~-(4-methylcyclohexyl)-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide
E021-1416 Screening compound: 2-ethyl-7-(2-fluorobenzyl)-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 E021-1416
2-ethyl-7-(2-fluorobenzyl)-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

E021-1416

Molecular Formula

C27H32FN3O2S (C27 H32 FN3 O2 S)

Compound Name

2-ethyl-7-(2-fluorobenzyl)-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

4-ethyl-10-[(2-fluorophenyl)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

CCc1cc(n(CC(C)(C(NC2CCC(C)CC2)=O)N(Cc(cccc2)c2F)C2=O)c2c2)c2s1

InChI

InChI=1S/C27H32FN3O2S/c1-4-20-13-22-24(34-20)14-23-25(32)31(15-18-7-5-6-8-21(18)28)27(3,16-30(22)23)26(33)29-19-11-9-17(2)10-12-19/h5-8,13-14,17,19H,4,9-12,15-16H2,1-3H3,(H,29,33)/t17?,19?,27-/m0/s1

InChI Key

WEIVLPXALIXILA-OFBGADOGSA-N

MDL Number (MFCD)

MFCD14840484

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.63

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.854

Distribution Coefficient, logD

6.854

Water Solubility, LogSw

-5.57

Polar Surface Area

41.755

Acid Dissociation Constant (pKa)

14.54

Base Dissociation Constant (pKb)

1.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.10

E021-1416 in Drug Discovery

Included in Screening Libraries

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

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 E021-1416 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E021-1416?
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What is the minimum amount of E021-1416 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E021-1416
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E021-1416
  • 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 E021-1416 available by request