E213-0422 Screening compound: N~2~-ethyl-N~2~-(2-fluorophenyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

E213-0422 Screening compound: N~2~-ethyl-N~2~-(2-fluorophenyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide
E213-0422 Screening compound: N~2~-ethyl-N~2~-(2-fluorophenyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E213-0422
N~2~-ethyl-N~2~-(2-fluorophenyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-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

E213-0422

Molecular Formula

C21H22FN3O2S (C21 H22 FN3 O2 S)

Compound Name

N~2~-ethyl-N~2~-(2-fluorophenyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

IUPAC name

N-ethyl-N-(2-fluorophenyl)-4-methyl-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-triene-5-carboxamide

SMILES

CCN(C(c1c(C)c(C(N(CCCCC2)C2=N2)=O)c2s1)=O)c(cccc1)c1F

InChI

InChI=1S/C21H22FN3O2S/c1-3-24(15-10-7-6-9-14(15)22)21(27)18-13(2)17-19(28-18)23-16-11-5-4-8-12-25(16)20(17)26/h6-7,9-10H,3-5,8,11-12H2,1-2H3

InChI Key

JPYOFJHQSDIELP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847150

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.688

Distribution Coefficient, logD

3.688

Water Solubility, LogSw

-4.06

Polar Surface Area

41.669

Acid Dissociation Constant (pKa)

21.62

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

E213-0422 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

Protein-Protein Interaction Library (218420 compounds)

Purinergic Library (3321 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with E213-0422 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0422?
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What is the minimum amount of E213-0422 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0422
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0422
  • 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 E213-0422 available by request