J005-0187 Screening compound: 1-(ethanesulfonyl)-2-(3-methylthiophen-2-yl)azepane

J005-0187 Screening compound: 1-(ethanesulfonyl)-2-(3-methylthiophen-2-yl)azepane
J005-0187 Screening compound: 1-(ethanesulfonyl)-2-(3-methylthiophen-2-yl)azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound J005-0187
1-(ethanesulfonyl)-2-(3-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

J005-0187

Molecular Formula

C13H21NO2S2 (C13 H21 NO2 S2)

Compound Name

1-(ethanesulfonyl)-2-(3-methylthiophen-2-yl)azepane

IUPAC name

1-(ethanesulfonyl)-2-(3-methylthiophen-2-yl)azepane

SMILES

CCS(N(CCCCC1)C1c1c(C)ccs1)(=O)=O

InChI

InChI=1S/C13H21NO2S2/c1-3-18(15,16)14-9-6-4-5-7-12(14)13-11(2)8-10-17-13/h8,10,12H,3-7,9H2,1-2H3/t12-/m0/s1

InChI Key

CCZPLFKJACBSJG-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD27215277

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

287.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.276

Distribution Coefficient, logD

3.276

Water Solubility, LogSw

-3.27

Polar Surface Area

33.664

Acid Dissociation Constant (pKa)

22.12

Base Dissociation Constant (pKb)

-6.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

69.23

J005-0187 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 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

Structure:
  • 3D
  • Fragments
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with J005-0187 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J005-0187?
Check Price and Availability of J005-0187, 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 J005-0187 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J005-0187
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J005-0187
  • 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 J005-0187 available by request