E213-0540 Screening compound: N~2~-(3-acetylphenyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

E213-0540 Screening compound: N~2~-(3-acetylphenyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide
E213-0540 Screening compound: N~2~-(3-acetylphenyl)-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 E213-0540
N~2~-(3-acetylphenyl)-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

E213-0540

Molecular Formula

C21H21N3O3S (C21 H21 N3 O3 S)

Compound Name

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

SMILES

CC(c1cccc(NC(c2c(C)c(C(N(CCCCC3)C3=N3)=O)c3s2)=O)c1)=O

InChI

InChI=1S/C21H21N3O3S/c1-12-17-20(23-16-9-4-3-5-10-24(16)21(17)27)28-18(12)19(26)22-15-8-6-7-14(11-15)13(2)25/h6-8,11H,3-5,9-10H2,1-2H3,(H,22,26)

InChI Key

MMMNRDSZVHCNKO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847222

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.906

Distribution Coefficient, logD

2.863

Water Solubility, LogSw

-3.34

Polar Surface Area

63.540

Acid Dissociation Constant (pKa)

8.38

Base Dissociation Constant (pKb)

0.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

E213-0540 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

Dark Chemical Matter Library (18430 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • Epigenetic

References: we are preparing a list of scientific research reports with E213-0540 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0540?
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What is the minimum amount of E213-0540 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0540
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0540
  • 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 E213-0540 available by request