J095-0080 Screening compound: N-(3-chloro-4-methoxyphenyl)-2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]butanamide

J095-0080 Screening compound: N-(3-chloro-4-methoxyphenyl)-2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]butanamide
J095-0080 Screening compound: N-(3-chloro-4-methoxyphenyl)-2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J095-0080
N-(3-chloro-4-methoxyphenyl)-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

J095-0080

Molecular Formula

C17H18ClN5O3S (C17 H18 ClN5 O3 S)

Compound Name

N-(3-chloro-4-methoxyphenyl)-2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]butanamide

IUPAC name

N-(3-chloro-4-methoxyphenyl)-2-[(9-methyl-6-oxo-69-dihydro-1H-purin-8-yl)sulfanyl]butanamide

SMILES

CCC(C(Nc(cc1)cc(Cl)c1OC)=O)Sc(n1C)nc2c1N=CNC2=O

InChI

InChI=1S/C17H18ClN5O3S/c1-4-12(15(24)21-9-5-6-11(26-3)10(18)7-9)27-17-22-13-14(23(17)2)19-8-20-16(13)25/h5-8,12H,4H2,1-3H3,(H,21,24)(H,19,20,25)/t12-/m0/s1

InChI Key

FEHHMSNGWJVOJR-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD12965570

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.88

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.413

Distribution Coefficient, logD

2.412

Water Solubility, LogSw

-3.37

Polar Surface Area

79.505

Acid Dissociation Constant (pKa)

10.17

Base Dissociation Constant (pKb)

1.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

J095-0080 in Drug Discovery

Included in Screening Libraries

Nucleoside Mimetics Library (2197 compounds)

Neuropeptide S Library (2850 compounds)

New Agro Library (44492 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
  • Digestive system
  • Nervous system
Structure:
  • Mimetics
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with J095-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J095-0080?
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What is the minimum amount of J095-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J095-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J095-0080
  • 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 J095-0080 available by request