8019-8457 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-6-[(1E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

8019-8457 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-6-[(1E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
8019-8457 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-6-[(1E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-8457
3-(2H-1,3-benzodioxol-5-yl)-6-[(1E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

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

8019-8457

Molecular Formula

C18H11FN4O2S (C18 H11 FN4 O2 S)

Compound Name

3-(2H-1,3-benzodioxol-5-yl)-6-[(1E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

IUPAC name

3-(2H-13-benzodioxol-5-yl)-6-[(1E)-2-(4-fluorophenyl)ethenyl]-[124]triazolo[34-b][134]thiadiazole

SMILES

Fc1ccc(/C=C/c(s2)nn3c2nnc3-c(cc2)cc3c2OCO3)cc1

InChI

InChI=1S/C18H11FN4O2S/c19-13-5-1-11(2-6-13)3-8-16-22-23-17(20-21-18(23)26-16)12-4-7-14-15(9-12)25-10-24-14/h1-9H,10H2

InChI Key

OEODSFBVZYYZJD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09851215

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.950

Distribution Coefficient, logD

3.950

Water Solubility, LogSw

-4.24

Polar Surface Area

51.332

Acid Dissociation Constant (pKa)

37.89

Base Dissociation Constant (pKb)

0.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

8019-8457 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antiparasite Library (23996 compounds)

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

?ysteine Targeted Covalent Library (39471 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Agro:
  • Agro
Targets:
  • Others

References: we are preparing a list of scientific research reports with 8019-8457 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-8457?
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What is the minimum amount of 8019-8457 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-8457
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-8457
  • 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 8019-8457 available by request