J006-0717 Screening compound: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(thiophen-2-yl)azepane

J006-0717 Screening compound: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(thiophen-2-yl)azepane
J006-0717 Screening compound: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(thiophen-2-yl)azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound J006-0717
1-{[3-(4-fluorophenyl)-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

J006-0717

Molecular Formula

C20H22FN3S (C20 H22 FN3 S)

Compound Name

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

IUPAC name

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

SMILES

Fc(cc1)ccc1-c1n[nH]cc1CN(CCCCC1)C1c1cccs1

InChI

InChI=1S/C20H22FN3S/c21-17-9-7-15(8-10-17)20-16(13-22-23-20)14-24-11-3-1-2-5-18(24)19-6-4-12-25-19/h4,6-10,12-13,18H,1-3,5,11,14H2,(H,22,23)/t18-/m0/s1

InChI Key

PFCQQTYYXOOKFI-SFHVURJKSA-N

MDL Number (MFCD)

MFCD15077867

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.48

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.538

Distribution Coefficient, logD

2.727

Water Solubility, LogSw

-4.30

Polar Surface Area

29.098

Acid Dissociation Constant (pKa)

11.67

Base Dissociation Constant (pKb)

9.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

J006-0717 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J006-0717 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J006-0717?
Check Price and Availability of J006-0717, 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 J006-0717 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J006-0717
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J006-0717
  • 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 J006-0717 available by request