J005-0416 Screening compound: 4-{[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl}-2,1,3-benzothiadiazole

J005-0416 Screening compound: 4-{[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl}-2,1,3-benzothiadiazole
J005-0416 Screening compound: 4-{[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl}-2,1,3-benzothiadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound J005-0416
4-{[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl}-2,1,3-benzothiadiazole

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

J005-0416

Molecular Formula

C17H19N3O2S3 (C17 H19 N3 O2 S3)

Compound Name

4-{[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl}-2,1,3-benzothiadiazole

IUPAC name

4-{[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl}-213-benzothiadiazole

SMILES

Cc1c(C(CCCCC2)N2S(c2cccc3nsnc23)(=O)=O)scc1

InChI

InChI=1S/C17H19N3O2S3/c1-12-9-11-23-17(12)14-7-3-2-4-10-20(14)25(21,22)15-8-5-6-13-16(15)19-24-18-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3/t14-/m0/s1

InChI Key

OCLBAXGMXCNVFQ-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD15077709

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.544

Distribution Coefficient, logD

4.544

Water Solubility, LogSw

-4.24

Polar Surface Area

54.451

Acid Dissociation Constant (pKa)

26.80

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.20

J005-0416 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with J005-0416 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J005-0416?
Check Price and Availability of J005-0416, 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 J005-0416 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J005-0416
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J005-0416
  • 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 J005-0416 available by request