E596-0077 Screening compound: N~1~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

E596-0077 Screening compound: N~1~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
E596-0077 Screening compound: N~1~-[1-(2,3-dihydro-1,4-benzodioxin-6-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 E596-0077
N~1~-[1-(2,3-dihydro-1,4-benzodioxin-6-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

E596-0077

Molecular Formula

C22H23N5O4S (C22 H23 N5 O4 S)

Compound Name

N~1~-[1-(2,3-dihydro-1,4-benzodioxin-6-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-[1-(23-dihydro-14-benzodioxin-6-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

CC(c(cc1)cc2c1OCCO2)NC(CCCc(n1-c2c3scc2)nnc1N(C)C3=O)=O

InChI

InChI=1S/C22H23N5O4S/c1-13(14-6-7-16-17(12-14)31-10-9-30-16)23-19(28)5-3-4-18-24-25-22-26(2)21(29)20-15(27(18)22)8-11-32-20/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,23,28)/t13-/m0/s1

InChI Key

MHOXYKQPGCKOFR-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD06744880

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.065

Distribution Coefficient, logD

1.065

Water Solubility, LogSw

-2.39

Polar Surface Area

80.220

Acid Dissociation Constant (pKa)

14.50

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

E596-0077 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

CORONAVIRUS Library (20774 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E596-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E596-0077?
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What is the minimum amount of E596-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E596-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E596-0077
  • 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 E596-0077 available by request