E196-0404 Screening compound: 2-({4-oxo-3-[(thiophen-2-yl)methyl]-3,4-dihydropteridin-2-yl}sulfanyl)-N-(2-phenylethyl)acetamide

E196-0404 Screening compound: 2-({4-oxo-3-[(thiophen-2-yl)methyl]-3,4-dihydropteridin-2-yl}sulfanyl)-N-(2-phenylethyl)acetamide
E196-0404 Screening compound: 2-({4-oxo-3-[(thiophen-2-yl)methyl]-3,4-dihydropteridin-2-yl}sulfanyl)-N-(2-phenylethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E196-0404
2-({4-oxo-3-[(thiophen-2-yl)methyl]-3,4-dihydropteridin-2-yl}sulfanyl)-N-(2-phenylethyl)acetamide

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

E196-0404

Molecular Formula

C21H19N5O2S2 (C21 H19 N5 O2 S2)

Compound Name

2-({4-oxo-3-[(thiophen-2-yl)methyl]-3,4-dihydropteridin-2-yl}sulfanyl)-N-(2-phenylethyl)acetamide

IUPAC name

2-({4-oxo-3-[(thiophen-2-yl)methyl]-34-dihydropteridin-2-yl}sulfanyl)-N-(2-phenylethyl)acetamide

SMILES

O=C(CSC(N(Cc1cccs1)C1=O)=Nc2c1nccn2)NCCc1ccccc1

InChI

InChI=1S/C21H19N5O2S2/c27-17(22-9-8-15-5-2-1-3-6-15)14-30-21-25-19-18(23-10-11-24-19)20(28)26(21)13-16-7-4-12-29-16/h1-7,10-12H,8-9,13-14H2,(H,22,27)

InChI Key

KAXCHLAOBYVWBT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14844835

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.180

Distribution Coefficient, logD

2.180

Water Solubility, LogSw

-2.57

Polar Surface Area

70.635

Acid Dissociation Constant (pKa)

14.88

Base Dissociation Constant (pKb)

0.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

E196-0404 in Drug Discovery

Included in Screening Libraries

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

Purinergic Library (3321 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E196-0404 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E196-0404?
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What is the minimum amount of E196-0404 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E196-0404
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E196-0404
  • 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 E196-0404 available by request