D064-0198 Screening compound: 6-[(1E)-2-(4-methoxyphenyl)ethenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

D064-0198 Screening compound: 6-[(1E)-2-(4-methoxyphenyl)ethenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
D064-0198 Screening compound: 6-[(1E)-2-(4-methoxyphenyl)ethenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D064-0198
6-[(1E)-2-(4-methoxyphenyl)ethenyl]-3-(3,4,5-trimethoxyphenyl)-[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

D064-0198

Molecular Formula

C21H20N4O4S (C21 H20 N4 O4 S)

Compound Name

6-[(1E)-2-(4-methoxyphenyl)ethenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

IUPAC name

6-[(1E)-2-(4-methoxyphenyl)ethenyl]-3-(345-trimethoxyphenyl)-[124]triazolo[34-b][134]thiadiazole

SMILES

COc1ccc(/C=C/c(s2)nn3c2nnc3-c(cc2OC)cc(OC)c2OC)cc1

InChI

InChI=1S/C21H20N4O4S/c1-26-15-8-5-13(6-9-15)7-10-18-24-25-20(22-23-21(25)30-18)14-11-16(27-2)19(29-4)17(12-14)28-3/h5-12H,1-4H3

InChI Key

IASVMVRZDMFTCB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06590431

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.465

Distribution Coefficient, logD

3.465

Water Solubility, LogSw

-3.83

Polar Surface Area

64.739

Acid Dissociation Constant (pKa)

32.86

Base Dissociation Constant (pKb)

1.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

D064-0198 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D064-0198 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D064-0198?
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What is the minimum amount of D064-0198 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D064-0198
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D064-0198
  • 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 D064-0198 available by request