J006-0968 Screening compound: 1-{[3-(2,5-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(thiophen-2-yl)azepane

J006-0968 Screening compound: 1-{[3-(2,5-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(thiophen-2-yl)azepane
J006-0968 Screening compound: 1-{[3-(2,5-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(thiophen-2-yl)azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound J006-0968
1-{[3-(2,5-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(thiophen-2-yl)azepane

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

J006-0968

Molecular Formula

C22H27N3O2S (C22 H27 N3 O2 S)

Compound Name

1-{[3-(2,5-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(thiophen-2-yl)azepane

IUPAC name

1-{[3-(25-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(thiophen-2-yl)azepane

SMILES

COc(cc1)cc(-c2n[nH]cc2CN(CCCCC2)C2c2cccs2)c1OC

InChI

InChI=1S/C22H27N3O2S/c1-26-17-9-10-20(27-2)18(13-17)22-16(14-23-24-22)15-25-11-5-3-4-7-19(25)21-8-6-12-28-21/h6,8-10,12-14,19H,3-5,7,11,15H2,1-2H3,(H,23,24)/t19-/m0/s1

InChI Key

JINHFIWIPRSXSW-IBGZPJMESA-N

MDL Number (MFCD)

MFCD15077879

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.54

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.498

Distribution Coefficient, logD

2.943

Water Solubility, LogSw

-4.28

Polar Surface Area

44.273

Acid Dissociation Constant (pKa)

13.92

Base Dissociation Constant (pKb)

8.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

J006-0968 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Ion Channels Focused Library (26372 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
  • Cardiovascular
Targets:
  • Kinases
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J006-0968 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J006-0968?
Check Price and Availability of J006-0968, 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 J006-0968 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J006-0968
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J006-0968
  • 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 J006-0968 available by request