J095-0050 Screening compound: 2-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile

J095-0050 Screening compound: 2-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
J095-0050 Screening compound: 2-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound J095-0050
2-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile

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

J095-0050

Molecular Formula

C14H11N5OS (C14 H11 N5 OS)

Compound Name

2-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile

IUPAC name

2-{[(9-methyl-6-oxo-69-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile

SMILES

Cn1c(SCc(cccc2)c2C#N)nc2c1N=CNC2=O

InChI

InChI=1S/C14H11N5OS/c1-19-12-11(13(20)17-8-16-12)18-14(19)21-7-10-5-3-2-4-9(10)6-15/h2-5,8H,7H2,1H3,(H,16,17,20)

InChI Key

XRTKGYCXWCWEIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD11854586

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

297.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.358

Distribution Coefficient, logD

1.357

Water Solubility, LogSw

-2.45

Polar Surface Area

65.568

Acid Dissociation Constant (pKa)

10.27

Base Dissociation Constant (pKb)

3.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

J095-0050 in Drug Discovery

Included in Screening Libraries

STING Agonist Library (5895 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with J095-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J095-0050?
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What is the minimum amount of J095-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J095-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J095-0050
  • 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 J095-0050 available by request