J005-0413 Screening compound: 4-{[2-(4-chlorophenyl)azepan-1-yl]sulfonyl}-2,1,3-benzothiadiazole

J005-0413 Screening compound: 4-{[2-(4-chlorophenyl)azepan-1-yl]sulfonyl}-2,1,3-benzothiadiazole
J005-0413 Screening compound: 4-{[2-(4-chlorophenyl)azepan-1-yl]sulfonyl}-2,1,3-benzothiadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound J005-0413
4-{[2-(4-chlorophenyl)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

J005-0413

Molecular Formula

C18H18ClN3O2S2 (C18 H18 ClN3 O2 S2)

Compound Name

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

IUPAC name

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

SMILES

O=S(c1cccc2nsnc12)(N(CCCCC1)C1c(cc1)ccc1Cl)=O

InChI

InChI=1S/C18H18ClN3O2S2/c19-14-10-8-13(9-11-14)16-6-2-1-3-12-22(16)26(23,24)17-7-4-5-15-18(17)21-25-20-15/h4-5,7-11,16H,1-3,6,12H2/t16-/m0/s1

InChI Key

PCOOWXMTLNFHBZ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD27215316

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.94

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.922

Distribution Coefficient, logD

4.922

Water Solubility, LogSw

-5.31

Polar Surface Area

53.432

Acid Dissociation Constant (pKa)

24.13

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

J005-0413 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Neuropeptide S Library (2850 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Digestive system
  • Nervous system
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with J005-0413 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J005-0413?
Check Price and Availability of J005-0413, 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 J005-0413 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J005-0413
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J005-0413
  • 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 J005-0413 available by request