S722-0574 Screening compound: 4-{[4-({4-[(pyrrolidin-1-yl)methyl]phenyl}methyl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole

S722-0574 Screening compound: 4-{[4-({4-[(pyrrolidin-1-yl)methyl]phenyl}methyl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole
S722-0574 Screening compound: 4-{[4-({4-[(pyrrolidin-1-yl)methyl]phenyl}methyl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S722-0574
4-{[4-({4-[(pyrrolidin-1-yl)methyl]phenyl}methyl)piperidin-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

S722-0574

Molecular Formula

C23H28N4O2S2 (C23 H28 N4 O2 S2)

Compound Name

4-{[4-({4-[(pyrrolidin-1-yl)methyl]phenyl}methyl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole

IUPAC name

4-{[4-({4-[(pyrrolidin-1-yl)methyl]phenyl}methyl)piperidin-1-yl]sulfonyl}-213-benzothiadiazole

SMILES

O=S(c1cccc2nsnc12)(N1CCC(Cc2ccc(CN3CCCC3)cc2)CC1)=O

InChI

InChI=1S/C23H28N4O2S2/c28-31(29,22-5-3-4-21-23(22)25-30-24-21)27-14-10-19(11-15-27)16-18-6-8-20(9-7-18)17-26-12-1-2-13-26/h3-9,19H,1-2,10-17H2

InChI Key

AKMJTQDGQRHWBM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32010317

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.390

Distribution Coefficient, logD

1.770

Water Solubility, LogSw

-4.31

Polar Surface Area

56.729

Acid Dissociation Constant (pKa)

25.46

Base Dissociation Constant (pKb)

10.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.83

S722-0574 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS Targets (44014 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with S722-0574 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S722-0574?
Check Price and Availability of S722-0574, 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 S722-0574 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S722-0574
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S722-0574
  • 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 S722-0574 available by request