E596-0129 Screening compound: N~1~-[2-(1H-indol-3-yl)ethyl]-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

E596-0129 Screening compound: N~1~-[2-(1H-indol-3-yl)ethyl]-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
E596-0129 Screening compound: N~1~-[2-(1H-indol-3-yl)ethyl]-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E596-0129
N~1~-[2-(1H-indol-3-yl)ethyl]-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

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

E596-0129

Molecular Formula

C22H22N6O2S (C22 H22 N6 O2 S)

Compound Name

N~1~-[2-(1H-indol-3-yl)ethyl]-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

IUPAC name

N-[2-(1H-indol-3-yl)ethyl]-4-{8-methyl-7-oxo-5-thia-181011-tetraazatricyclo[7.3.0.0^{26}]dodeca-2(6)3911-tetraen-12-yl}butanamide

SMILES

CN(c1nnc(CCCC(NCCc2c[nH]c3c2cccc3)=O)n1-c1c2scc1)C2=O

InChI

InChI=1S/C22H22N6O2S/c1-27-21(30)20-17(10-12-31-20)28-18(25-26-22(27)28)7-4-8-19(29)23-11-9-14-13-24-16-6-3-2-5-15(14)16/h2-3,5-6,10,12-13,24H,4,7-9,11H2,1H3,(H,23,29)

InChI Key

JTRSCXCRXZCXOE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06743810

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.566

Distribution Coefficient, logD

1.566

Water Solubility, LogSw

-2.34

Polar Surface Area

74.946

Acid Dissociation Constant (pKa)

14.32

Base Dissociation Constant (pKb)

4.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

E596-0129 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E596-0129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E596-0129?
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What is the minimum amount of E596-0129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E596-0129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E596-0129
  • 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 E596-0129 available by request