E213-0380 Screening compound: N~2~-(4-ethoxyphenyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

E213-0380 Screening compound: N~2~-(4-ethoxyphenyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide
E213-0380 Screening compound: N~2~-(4-ethoxyphenyl)-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 E213-0380
N~2~-(4-ethoxyphenyl)-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

E213-0380

Molecular Formula

C21H23N3O3S (C21 H23 N3 O3 S)

Compound Name

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

SMILES

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

InChI

InChI=1S/C21H23N3O3S/c1-3-27-15-10-8-14(9-11-15)22-19(25)18-13(2)17-20(28-18)23-16-7-5-4-6-12-24(16)21(17)26/h8-11H,3-7,12H2,1-2H3,(H,22,25)

InChI Key

ABHXHFJKMLHLME-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847118

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.534

Distribution Coefficient, logD

3.533

Water Solubility, LogSw

-3.81

Polar Surface Area

56.837

Acid Dissociation Constant (pKa)

9.78

Base Dissociation Constant (pKb)

0.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

E213-0380 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antifungal Library (16415 compounds)

Protein-Protein Interaction Library (218420 compounds)

Purinergic Library (3321 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E213-0380 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0380?
Check Price and Availability of E213-0380, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E213-0380 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0380
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0380
  • 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 E213-0380 available by request