E213-0496 Screening compound: N-{2-[3,4-dihydro-2(1H)-isoquinolinyl]ethyl}-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

E213-0496 Screening compound: N-{2-[3,4-dihydro-2(1H)-isoquinolinyl]ethyl}-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide
E213-0496 Screening compound: N-{2-[3,4-dihydro-2(1H)-isoquinolinyl]ethyl}-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 E213-0496
N-{2-[3,4-dihydro-2(1H)-isoquinolinyl]ethyl}-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

E213-0496

Molecular Formula

C24H28N4O2S (C24 H28 N4 O2 S)

Compound Name

N-{2-[3,4-dihydro-2(1H)-isoquinolinyl]ethyl}-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

IUPAC name

4-methyl-2-oxo-N-[2-(1234-tetrahydroisoquinolin-2-yl)ethyl]-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-triene-5-carboxamide

SMILES

Cc1c(C(NCCN(CC2)Cc3c2cccc3)=O)sc(N=C2N3CCCCC2)c1C3=O

InChI

InChI=1S/C24H28N4O2S/c1-16-20-23(26-19-9-3-2-6-12-28(19)24(20)30)31-21(16)22(29)25-11-14-27-13-10-17-7-4-5-8-18(17)15-27/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,25,29)

InChI Key

DFRQBHRTYOVTBY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847198

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.58

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

3.091

Distribution Coefficient, logD

2.883

Water Solubility, LogSw

-3.24

Polar Surface Area

54.521

Acid Dissociation Constant (pKa)

11.38

Base Dissociation Constant (pKb)

7.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.83

E213-0496 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Purinergic Library (3321 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E213-0496 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0496?
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What is the minimum amount of E213-0496 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0496
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0496
  • 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 E213-0496 available by request