8019-4029 Screening compound: 5-({[4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-2,1,3-benzothiadiazole

8019-4029 Screening compound: 5-({[4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-2,1,3-benzothiadiazole
8019-4029 Screening compound: 5-({[4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-2,1,3-benzothiadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-4029
5-({[4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-2,1,3-benzothiadiazole

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

8019-4029

Molecular Formula

C23H19N5OS2 (C23 H19 N5 OS2)

Compound Name

5-({[4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-2,1,3-benzothiadiazole

IUPAC name

5-({[4-benzyl-5-(phenoxymethyl)-4H-124-triazol-3-yl]sulfanyl}methyl)-213-benzothiadiazole

SMILES

C(c(n1Cc2ccccc2)nnc1SCc1cc2nsnc2cc1)Oc1ccccc1

InChI

InChI=1S/C23H19N5OS2/c1-3-7-17(8-4-1)14-28-22(15-29-19-9-5-2-6-10-19)24-25-23(28)30-16-18-11-12-20-21(13-18)27-31-26-20/h1-13H,14-16H2

InChI Key

XCSCEDFMZPSHAQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09064816

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.060

Distribution Coefficient, logD

5.060

Water Solubility, LogSw

-5.04

Polar Surface Area

52.627

Acid Dissociation Constant (pKa)

19.02

Base Dissociation Constant (pKb)

2.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

8019-4029 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Inflammatory Library (24602 compounds)

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

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Immune system
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8019-4029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-4029?
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What is the minimum amount of 8019-4029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-4029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-4029
  • 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 8019-4029 available by request