J005-0113 Screening compound: 2-(4-methoxyphenyl)-1-(2,4,6-trimethylbenzenesulfonyl)azepane

J005-0113 Screening compound: 2-(4-methoxyphenyl)-1-(2,4,6-trimethylbenzenesulfonyl)azepane
J005-0113 Screening compound: 2-(4-methoxyphenyl)-1-(2,4,6-trimethylbenzenesulfonyl)azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound J005-0113
2-(4-methoxyphenyl)-1-(2,4,6-trimethylbenzenesulfonyl)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

J005-0113

Molecular Formula

C22H29NO3S (C22 H29 NO3 S)

Compound Name

2-(4-methoxyphenyl)-1-(2,4,6-trimethylbenzenesulfonyl)azepane

IUPAC name

2-(4-methoxyphenyl)-1-(246-trimethylbenzenesulfonyl)azepane

SMILES

Cc(cc1C)cc(C)c1S(N(CCCCC1)C1c(cc1)ccc1OC)(=O)=O

InChI

InChI=1S/C22H29NO3S/c1-16-14-17(2)22(18(3)15-16)27(24,25)23-13-7-5-6-8-21(23)19-9-11-20(26-4)12-10-19/h9-12,14-15,21H,5-8,13H2,1-4H3/t21-/m0/s1

InChI Key

SUAKAMKKGIFMIX-NRFANRHFSA-N

MDL Number (MFCD)

MFCD27215249

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.663

Distribution Coefficient, logD

5.663

Water Solubility, LogSw

-5.35

Polar Surface Area

40.023

Acid Dissociation Constant (pKa)

24.60

Base Dissociation Constant (pKb)

-5.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

J005-0113 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)

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 J005-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J005-0113?
Check Price and Availability of J005-0113, 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 J005-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J005-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J005-0113
  • 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 J005-0113 available by request