E213-0846 Screening compound: N~2~-[4-(aminosulfonyl)phenethyl]-3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide

E213-0846 Screening compound: N~2~-[4-(aminosulfonyl)phenethyl]-3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
E213-0846 Screening compound: N~2~-[4-(aminosulfonyl)phenethyl]-3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E213-0846
N~2~-[4-(aminosulfonyl)phenethyl]-3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-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

E213-0846

Molecular Formula

C20H22N4O4S2 (C20 H22 N4 O4 S2)

Compound Name

N~2~-[4-(aminosulfonyl)phenethyl]-3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide

IUPAC name

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

SMILES

Cc1c(C(NCCc(cc2)ccc2S(N)(=O)=O)=O)sc(N=C2N3CCCC2)c1C3=O

InChI

InChI=1S/C20H22N4O4S2/c1-12-16-19(23-15-4-2-3-11-24(15)20(16)26)29-17(12)18(25)22-10-9-13-5-7-14(8-6-13)30(21,27)28/h5-8H,2-4,9-11H2,1H3,(H,22,25)(H2,21,27,28)

InChI Key

HDCYHJYLXZGNGC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847445

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.761

Distribution Coefficient, logD

0.760

Water Solubility, LogSw

-2.19

Polar Surface Area

101.149

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

2.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

E213-0846 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Human Receptors Annotated Library (5376 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Carbonic Anhydrase II Library (4939 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with E213-0846 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0846?
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What is the minimum amount of E213-0846 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0846
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0846
  • 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 E213-0846 available by request