8019-0562 Screening compound: 2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3,4-benzoxadiazepin-5-ol

8019-0562 Screening compound: 2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3,4-benzoxadiazepin-5-ol
8019-0562 Screening compound: 2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3,4-benzoxadiazepin-5-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-0562
2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3,4-benzoxadiazepin-5-ol

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

8019-0562

Molecular Formula

C12H11N5O2S (C12 H11 N5 O2 S)

Compound Name

2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3,4-benzoxadiazepin-5-ol

IUPAC name

2-{[(4-methyl-4H-124-triazol-3-yl)sulfanyl]methyl}-134-benzoxadiazepin-5-ol

SMILES

Cn1c(SCC(Oc2c3cccc2)=NN=C3O)nnc1

InChI

InChI=1S/C12H11N5O2S/c1-17-7-13-16-12(17)20-6-10-14-15-11(18)8-4-2-3-5-9(8)19-10/h2-5,7H,6H2,1H3,(H,15,18)

InChI Key

MBFHSMGLXKJCOL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09063974

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

289.32

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.098

Distribution Coefficient, logD

-2.326

Water Solubility, LogSw

-2.25

Polar Surface Area

69.144

Acid Dissociation Constant (pKa)

3.98

Base Dissociation Constant (pKb)

3.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.67

8019-0562 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiparasite Library (23996 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8019-0562 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-0562?
Check Price and Availability of 8019-0562, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8019-0562 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-0562
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-0562
  • 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 8019-0562 available by request