E213-0581 Screening compound: N~2~-(2,4-dimethoxyphenethyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

E213-0581 Screening compound: N~2~-(2,4-dimethoxyphenethyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide
E213-0581 Screening compound: N~2~-(2,4-dimethoxyphenethyl)-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 E213-0581
N~2~-(2,4-dimethoxyphenethyl)-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

E213-0581

Molecular Formula

C23H27N3O4S (C23 H27 N3 O4 S)

Compound Name

N~2~-(2,4-dimethoxyphenethyl)-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-[2-(24-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-triene-5-carboxamide

SMILES

Cc1c(C(NCCc(ccc(OC)c2)c2OC)=O)sc(N=C2N3CCCCC2)c1C3=O

InChI

InChI=1S/C23H27N3O4S/c1-14-19-22(25-18-7-5-4-6-12-26(18)23(19)28)31-20(14)21(27)24-11-10-15-8-9-16(29-2)13-17(15)30-3/h8-9,13H,4-7,10-12H2,1-3H3,(H,24,27)

InChI Key

DPQCQFSGRPJHFS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847249

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.180

Distribution Coefficient, logD

3.180

Water Solubility, LogSw

-3.41

Polar Surface Area

66.051

Acid Dissociation Constant (pKa)

11.96

Base Dissociation Constant (pKb)

1.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.50

E213-0581 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 E213-0581 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0581?
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What is the minimum amount of E213-0581 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0581
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0581
  • 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 E213-0581 available by request