E021-0778 Screening compound: N~6~-cycloheptyl-6-methyl-8-oxo-7-phenethyl-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide

E021-0778 Screening compound: N~6~-cycloheptyl-6-methyl-8-oxo-7-phenethyl-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide
E021-0778 Screening compound: N~6~-cycloheptyl-6-methyl-8-oxo-7-phenethyl-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 E021-0778
N~6~-cycloheptyl-6-methyl-8-oxo-7-phenethyl-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

E021-0778

Molecular Formula

C26H31N3O2S (C26 H31 N3 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CC(Cn1c2cc3c1ccs3)(C(NC1CCCCCC1)=O)N(CCc1ccccc1)C2=O

InChI

InChI=1S/C26H31N3O2S/c1-26(25(31)27-20-11-7-2-3-8-12-20)18-28-21-14-16-32-23(21)17-22(28)24(30)29(26)15-13-19-9-5-4-6-10-19/h4-6,9-10,14,16-17,20H,2-3,7-8,11-13,15,18H2,1H3,(H,27,31)/t26-/m0/s1

InChI Key

DOMMXYDMLHPHQH-SANMLTNESA-N

MDL Number (MFCD)

MFCD27597574

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.62

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

5.589

Distribution Coefficient, logD

5.589

Water Solubility, LogSw

-5.24

Polar Surface Area

42.065

Acid Dissociation Constant (pKa)

13.87

Base Dissociation Constant (pKb)

1.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.20

E021-0778 in Drug Discovery

Included in Screening Libraries

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Epigenetic
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system

References: we are preparing a list of scientific research reports with E021-0778 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E021-0778?
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What is the minimum amount of E021-0778 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E021-0778
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E021-0778
  • 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 E021-0778 available by request