8016-9173 Screening compound: 3-(4-bromophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

8016-9173 Screening compound: 3-(4-bromophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
8016-9173 Screening compound: 3-(4-bromophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9173
3-(4-bromophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

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

8016-9173

Molecular Formula

C18H13BrN4O2S (C18 H13 BrN4 O2 S)

Compound Name

3-(4-bromophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

IUPAC name

3-(4-bromophenyl)-6-(23-dihydro-14-benzodioxin-6-yl)-7H-[124]triazolo[34-b][134]thiadiazine

SMILES

Brc(cc1)ccc1-c1nnc2SCC(c(cc3)cc4c3OCCO4)=Nn12

InChI

InChI=1S/C18H13BrN4O2S/c19-13-4-1-11(2-5-13)17-20-21-18-23(17)22-14(10-26-18)12-3-6-15-16(9-12)25-8-7-24-15/h1-6,9H,7-8,10H2

InChI Key

VPULZRLDWSXYOL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05860277

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.865

Distribution Coefficient, logD

3.859

Water Solubility, LogSw

-4.15

Polar Surface Area

49.781

Acid Dissociation Constant (pKa)

19.46

Base Dissociation Constant (pKb)

5.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.67

8016-9173 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8016-9173 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9173?
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What is the minimum amount of 8016-9173 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9173
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9173
  • 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 8016-9173 available by request