E213-0684 Screening compound: ethyl 2-{[(3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}benzoate

E213-0684 Screening compound: ethyl 2-{[(3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}benzoate
E213-0684 Screening compound: ethyl 2-{[(3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E213-0684
ethyl 2-{[(3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}benzoate

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

E213-0684

Molecular Formula

C21H21N3O4S (C21 H21 N3 O4 S)

Compound Name

ethyl 2-{[(3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}benzoate

IUPAC name

ethyl 2-{4-methyl-2-oxo-6-thia-18-diazatricyclo[7.4.0.0^{37}]trideca-3(7)48-triene-5-amido}benzoate

SMILES

CCOC(c(cccc1)c1NC(c1c(C)c(C(N(CCCC2)C2=N2)=O)c2s1)=O)=O

InChI

InChI=1S/C21H21N3O4S/c1-3-28-21(27)13-8-4-5-9-14(13)22-18(25)17-12(2)16-19(29-17)23-15-10-6-7-11-24(15)20(16)26/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,22,25)

InChI Key

ZUCVESYQEDIVCS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847327

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.136

Distribution Coefficient, logD

1.905

Water Solubility, LogSw

-3.52

Polar Surface Area

69.438

Acid Dissociation Constant (pKa)

6.20

Base Dissociation Constant (pKb)

1.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

E213-0684 in Drug Discovery

Included in Screening Libraries

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

Purinergic Library (3321 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E213-0684 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0684?
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What is the minimum amount of E213-0684 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0684
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0684
  • 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 E213-0684 available by request