J095-0017 Screening compound: 2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-[4-(propan-2-yl)phenyl]butanamide

J095-0017 Screening compound: 2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-[4-(propan-2-yl)phenyl]butanamide
J095-0017 Screening compound: 2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-[4-(propan-2-yl)phenyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J095-0017
2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-[4-(propan-2-yl)phenyl]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

J095-0017

Molecular Formula

C19H23N5O2S (C19 H23 N5 O2 S)

Compound Name

2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-[4-(propan-2-yl)phenyl]butanamide

IUPAC name

2-[(9-methyl-6-oxo-69-dihydro-1H-purin-8-yl)sulfanyl]-N-[4-(propan-2-yl)phenyl]butanamide

SMILES

CCC(C(Nc1ccc(C(C)C)cc1)=O)Sc(n1C)nc2c1N=CNC2=O

InChI

InChI=1S/C19H23N5O2S/c1-5-14(17(25)22-13-8-6-12(7-9-13)11(2)3)27-19-23-15-16(24(19)4)20-10-21-18(15)26/h6-11,14H,5H2,1-4H3,(H,22,25)(H,20,21,26)/t14-/m0/s1

InChI Key

LBBHWQWQLGTRIC-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD12965567

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.241

Distribution Coefficient, logD

3.240

Water Solubility, LogSw

-3.63

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

36.80

J095-0017 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Nucleoside Mimetics Library (2197 compounds)

STING Agonist Library (5895 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
  • Cancer
  • Immune system
Structure:
  • Mimetics
Targets:
  • Others

References: we are preparing a list of scientific research reports with J095-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J095-0017?
Check Price and Availability of J095-0017, 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 J095-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J095-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J095-0017
  • 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 J095-0017 available by request