E213-0401 Screening compound: N~2~-(4-ethylphenyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

E213-0401 Screening compound: N~2~-(4-ethylphenyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide
E213-0401 Screening compound: N~2~-(4-ethylphenyl)-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 E213-0401
N~2~-(4-ethylphenyl)-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

E213-0401

Molecular Formula

C21H23N3O2S (C21 H23 N3 O2 S)

Compound Name

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

SMILES

CCc(cc1)ccc1NC(c1c(C)c(C(N(CCCCC2)C2=N2)=O)c2s1)=O

InChI

InChI=1S/C21H23N3O2S/c1-3-14-8-10-15(11-9-14)22-19(25)18-13(2)17-20(27-18)23-16-7-5-4-6-12-24(16)21(17)26/h8-11H,3-7,12H2,1-2H3,(H,22,25)

InChI Key

COIFHVDXVLBMEL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847135

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.096

Distribution Coefficient, logD

4.095

Water Solubility, LogSw

-4.13

Polar Surface Area

49.713

Acid Dissociation Constant (pKa)

9.98

Base Dissociation Constant (pKb)

0.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

E213-0401 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Purinergic Library (3321 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E213-0401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0401?
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What is the minimum amount of E213-0401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0401
  • 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 E213-0401 available by request