J095-0068 Screening compound: N-(3-chlorophenyl)-2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]butanamide

J095-0068 Screening compound: N-(3-chlorophenyl)-2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]butanamide
J095-0068 Screening compound: N-(3-chlorophenyl)-2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J095-0068
N-(3-chlorophenyl)-2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]butanamide

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

J095-0068

Molecular Formula

C16H16ClN5O2S (C16 H16 ClN5 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCC(C(Nc1cccc(Cl)c1)=O)Sc(n1C)nc2c1N=CNC2=O

InChI

InChI=1S/C16H16ClN5O2S/c1-3-11(14(23)20-10-6-4-5-9(17)7-10)25-16-21-12-13(22(16)2)18-8-19-15(12)24/h4-8,11H,3H2,1-2H3,(H,20,23)(H,18,19,24)/t11-/m0/s1

InChI Key

OWTCPXDZVGMLHK-NSHDSACASA-N

MDL Number (MFCD)

MFCD12965569

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.85

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

2.656

Distribution Coefficient, logD

2.655

Water Solubility, LogSw

-3.55

Polar Surface Area

71.875

Acid Dissociation Constant (pKa)

10.27

Base Dissociation Constant (pKb)

1.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

J095-0068 in Drug Discovery

Included in Screening Libraries

STING Agonist Library (5895 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J095-0068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J095-0068?
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What is the minimum amount of J095-0068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J095-0068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J095-0068
  • 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 J095-0068 available by request