8013-0561 Screening compound: 3-[(4-methoxybenzyl)sulfanyl][1,2,4]triazolo[3,4-b][1,3]benzothiazole

8013-0561 Screening compound: 3-[(4-methoxybenzyl)sulfanyl][1,2,4]triazolo[3,4-b][1,3]benzothiazole
8013-0561 Screening compound: 3-[(4-methoxybenzyl)sulfanyl][1,2,4]triazolo[3,4-b][1,3]benzothiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0561
3-[(4-methoxybenzyl)sulfanyl][1,2,4]triazolo[3,4-b][1,3]benzothiazole

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

8013-0561

Molecular Formula

C16H13N3OS2 (C16 H13 N3 OS2)

Compound Name

3-[(4-methoxybenzyl)sulfanyl][1,2,4]triazolo[3,4-b][1,3]benzothiazole

IUPAC name

3-{[(4-methoxyphenyl)methyl]sulfanyl}-7-thia-245-triazatricyclo[6.4.0.0^{26}]dodeca-1(12)35810-pentaene

SMILES

COc1ccc(CSc2nnc3sc(cccc4)c4n23)cc1

InChI

InChI=1S/C16H13N3OS2/c1-20-12-8-6-11(7-9-12)10-21-15-17-18-16-19(15)13-4-2-3-5-14(13)22-16/h2-9H,10H2,1H3

InChI Key

AQZPXYYNVJXXTM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02294027

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.738

Distribution Coefficient, logD

3.738

Water Solubility, LogSw

-4.05

Polar Surface Area

29.850

Acid Dissociation Constant (pKa)

23.69

Base Dissociation Constant (pKb)

2.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

8013-0561 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8013-0561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0561?
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What is the minimum amount of 8013-0561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0561
  • 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 8013-0561 available by request