D727-0828 Screening compound: 4-{2-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-3,5-dimethyl-1-phenyl-1H-pyrazole

D727-0828 Screening compound: 4-{2-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-3,5-dimethyl-1-phenyl-1H-pyrazole
D727-0828 Screening compound: 4-{2-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-3,5-dimethyl-1-phenyl-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D727-0828
4-{2-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-3,5-dimethyl-1-phenyl-1H-pyrazole

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

D727-0828

Molecular Formula

C22H19FN6S (C22 H19 FN6 S)

Compound Name

4-{2-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-3,5-dimethyl-1-phenyl-1H-pyrazole

IUPAC name

4-{2-[3-(3-fluorophenyl)-[124]triazolo[34-b][134]thiadiazol-6-yl]ethyl}-35-dimethyl-1-phenyl-1H-pyrazole

SMILES

Cc1c(CCc(s2)nn3c2nnc3-c2cc(F)ccc2)c(C)nn1-c1ccccc1

InChI

InChI=1S/C22H19FN6S/c1-14-19(15(2)28(26-14)18-9-4-3-5-10-18)11-12-20-27-29-21(24-25-22(29)30-20)16-7-6-8-17(23)13-16/h3-10,13H,11-12H2,1-2H3

InChI Key

KMXPOGOSJOSREU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09791523

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.313

Distribution Coefficient, logD

4.313

Water Solubility, LogSw

-4.52

Polar Surface Area

48.635

Acid Dissociation Constant (pKa)

22.00

Base Dissociation Constant (pKb)

3.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

D727-0828 in Drug Discovery

Included in Screening Libraries

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

Protein Kinases Inhibitors Library (36801 compounds)

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D727-0828 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D727-0828?
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What is the minimum amount of D727-0828 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D727-0828
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D727-0828
  • 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 D727-0828 available by request