J006-1845 Screening compound: 1-[(2-ethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane

J006-1845 Screening compound: 1-[(2-ethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane
J006-1845 Screening compound: 1-[(2-ethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound J006-1845
1-[(2-ethoxyphenyl)methyl]-2-(5-methylthiophen-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

J006-1845

Molecular Formula

C20H27NOS (C20 H27 NOS)

Compound Name

1-[(2-ethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane

IUPAC name

1-[(2-ethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane

SMILES

CCOc1c(CN(CCCCC2)C2c2ccc(C)s2)cccc1

InChI

InChI=1S/C20H27NOS/c1-3-22-19-11-7-6-9-17(19)15-21-14-8-4-5-10-18(21)20-13-12-16(2)23-20/h6-7,9,11-13,18H,3-5,8,10,14-15H2,1-2H3/t18-/m0/s1

InChI Key

VZWKQTBPCZEZNF-SFHVURJKSA-N

MDL Number (MFCD)

MFCD15077988

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.51

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.581

Distribution Coefficient, logD

3.511

Water Solubility, LogSw

-5.39

Polar Surface Area

12.119

Acid Dissociation Constant (pKa)

26.75

Base Dissociation Constant (pKb)

9.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

J006-1845 in Drug Discovery

Included in Screening Libraries

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 J006-1845 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J006-1845?
Check Price and Availability of J006-1845, 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 J006-1845 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J006-1845
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J006-1845
  • 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 J006-1845 available by request