J095-0081 Screening compound: 2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

J095-0081 Screening compound: 2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
J095-0081 Screening compound: 2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J095-0081
2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

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

J095-0081

Molecular Formula

C15H12F3N5O2S (C15 H12 F3 N5 O2 S)

Compound Name

2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

IUPAC name

2-[(9-methyl-6-oxo-69-dihydro-1H-purin-8-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

SMILES

Cn1c(SCC(Nc2cc(C(F)(F)F)ccc2)=O)nc2c1N=CNC2=O

InChI

InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-4-2-3-8(5-9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25)

InChI Key

RXKLYNPCLVNOOG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09788411

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.997

Distribution Coefficient, logD

1.996

Water Solubility, LogSw

-2.82

Polar Surface Area

71.662

Acid Dissociation Constant (pKa)

10.27

Base Dissociation Constant (pKb)

1.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

J095-0081 in Drug Discovery

Included in Screening Libraries

STING Agonist Library (5895 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with J095-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J095-0081?
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What is the minimum amount of J095-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J095-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J095-0081
  • 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 J095-0081 available by request