E021-0842 Screening compound: N~6~-cycloheptyl-7-[3-(2-ethylpiperidino)propyl]-6-methyl-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide

E021-0842 Screening compound: N~6~-cycloheptyl-7-[3-(2-ethylpiperidino)propyl]-6-methyl-8-oxo-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazine-6-carboxamide
E021-0842 Screening compound: N~6~-cycloheptyl-7-[3-(2-ethylpiperidino)propyl]-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 E021-0842
N~6~-cycloheptyl-7-[3-(2-ethylpiperidino)propyl]-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

E021-0842

Molecular Formula

C28H42N4O2S (C28 H42 N4 O2 S)

Compound Name

N~6~-cycloheptyl-7-[3-(2-ethylpiperidino)propyl]-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-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-thia-110-diazatricyclo[6.4.0.0^{26}]dodeca-2(6)37-triene-11-carboxamide

SMILES

CCC1N(CCCN(C(C)(Cn2c3cc4c2ccs4)C(NC2CCCCCC2)=O)C3=O)CCCC1

InChI

InChI=1S/C28H42N4O2S/c1-3-22-13-8-9-15-30(22)16-10-17-32-26(33)24-19-25-23(14-18-35-25)31(24)20-28(32,2)27(34)29-21-11-6-4-5-7-12-21/h14,18-19,21-22H,3-13,15-17,20H2,1-2H3,(H,29,34)

InChI Key

ZTUJHODJTRLSFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27597599

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.73

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.490

Distribution Coefficient, logD

2.950

Water Solubility, LogSw

-5.19

Polar Surface Area

45.859

Acid Dissociation Constant (pKa)

13.87

Base Dissociation Constant (pKb)

9.94

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

71.40

E021-0842 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Cyclic Ugi PPI Library (9586 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • Epigenetic
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others

References: we are preparing a list of scientific research reports with E021-0842 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E021-0842?
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What is the minimum amount of E021-0842 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E021-0842
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E021-0842
  • 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 E021-0842 available by request