5867-3884 Screening compound: ethyl 2-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

5867-3884 Screening compound: ethyl 2-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
5867-3884 Screening compound: ethyl 2-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5867-3884
ethyl 2-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

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

5867-3884

Molecular Formula

C20H22N4O3S2 (C20 H22 N4 O3 S2)

Compound Name

ethyl 2-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-(2-{[124]triazolo[43-a]pyridin-3-ylsulfanyl}acetamido)-4H5H6H7H8H-cyclohepta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2nnc3n2cccc3)=O)sc2c1CCCCC2)=O

InChI

InChI=1S/C20H22N4O3S2/c1-2-27-19(26)17-13-8-4-3-5-9-14(13)29-18(17)21-16(25)12-28-20-23-22-15-10-6-7-11-24(15)20/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,21,25)

InChI Key

JVXNYCSORPISBV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03994534

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.544

Distribution Coefficient, logD

1.520

Water Solubility, LogSw

-3.83

Polar Surface Area

66.108

Acid Dissociation Constant (pKa)

5.38

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

5867-3884 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Autophagy-Targeted Library (4564 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 5867-3884 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5867-3884?
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What is the minimum amount of 5867-3884 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5867-3884
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5867-3884
  • 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 5867-3884 available by request