D064-0418 Screening compound: 1-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-1,2,3-benzotriazole

D064-0418 Screening compound: 1-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-1,2,3-benzotriazole
D064-0418 Screening compound: 1-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-1,2,3-benzotriazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D064-0418
1-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-1,2,3-benzotriazole

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

D064-0418

Molecular Formula

C18H13N7O2S (C18 H13 N7 O2 S)

Compound Name

1-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-1,2,3-benzotriazole

IUPAC name

1-{[6-(23-dihydro-14-benzodioxin-6-yl)-[124]triazolo[34-b][134]thiadiazol-3-yl]methyl}-1H-123-benzotriazole

SMILES

C(c1nnc2sc(-c(cc3)cc4c3OCCO4)nn12)n1nnc2c1cccc2

InChI

InChI=1S/C18H13N7O2S/c1-2-4-13-12(3-1)19-23-24(13)10-16-20-21-18-25(16)22-17(28-18)11-5-6-14-15(9-11)27-8-7-26-14/h1-6,9H,7-8,10H2

InChI Key

ZDFSRZOEMLNZQI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06590336

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.197

Distribution Coefficient, logD

1.196

Water Solubility, LogSw

-2.23

Polar Surface Area

76.219

Acid Dissociation Constant (pKa)

22.95

Base Dissociation Constant (pKb)

4.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

D064-0418 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Angiogenesis library (14822 compounds)

Anti-Inflammatory Library (24602 compounds)

Antifungal Library (16415 compounds)

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

Human Transcription Factors Annotated Library (5098 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system
  • Infections
  • Immune system
  • animal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Agro:
  • Agro
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D064-0418 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D064-0418?
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What is the minimum amount of D064-0418 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D064-0418
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D064-0418
  • 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 D064-0418 available by request