J095-0061 Screening compound: 4-methoxy-3-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzaldehyde

J095-0061 Screening compound: 4-methoxy-3-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzaldehyde
J095-0061 Screening compound: 4-methoxy-3-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound J095-0061
4-methoxy-3-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzaldehyde

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

J095-0061

Molecular Formula

C15H14N4O3S (C15 H14 N4 O3 S)

Compound Name

4-methoxy-3-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzaldehyde

IUPAC name

4-methoxy-3-{[(9-methyl-6-oxo-69-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzaldehyde

SMILES

Cn1c(SCc(cc(C=O)cc2)c2OC)nc2c1N=CNC2=O

InChI

InChI=1S/C15H14N4O3S/c1-19-13-12(14(21)17-8-16-13)18-15(19)23-7-10-5-9(6-20)3-4-11(10)22-2/h3-6,8H,7H2,1-2H3,(H,16,17,21)

InChI Key

RDISCFKPWSUFQH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09788406

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

330.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.163

Distribution Coefficient, logD

1.162

Water Solubility, LogSw

-2.40

Polar Surface Area

70.302

Acid Dissociation Constant (pKa)

10.27

Base Dissociation Constant (pKb)

3.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

J095-0061 in Drug Discovery

Included in Screening Libraries

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

RNA-Protein Interaction Inhibitors Library (1986 compounds)

STING Agonist Library (5895 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system
Targets:
  • Others
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with J095-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J095-0061?
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What is the minimum amount of J095-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J095-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J095-0061
  • 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 J095-0061 available by request