S976-0059 Screening compound: 4-{[3-fluoro-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole

S976-0059 Screening compound: 4-{[3-fluoro-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole
S976-0059 Screening compound: 4-{[3-fluoro-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S976-0059
4-{[3-fluoro-3-(pyrrolidine-1-carbonyl)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

S976-0059

Molecular Formula

C16H19FN4O3S2 (C16 H19 FN4 O3 S2)

Compound Name

4-{[3-fluoro-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole

IUPAC name

4-{[3-fluoro-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl}-213-benzothiadiazole

SMILES

O=C(C(CCC1)(CN1S(c1cccc2nsnc12)(=O)=O)F)N1CCCC1

InChI

InChI=1S/C16H19FN4O3S2/c17-16(15(22)20-8-1-2-9-20)7-4-10-21(11-16)26(23,24)13-6-3-5-12-14(13)19-25-18-12/h3,5-6H,1-2,4,7-11H2/t16-/m0/s1

InChI Key

MERWHHSRONGTCN-INIZCTEOSA-N

MDL Number (MFCD)

MFCD31998098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.966

Distribution Coefficient, logD

1.966

Water Solubility, LogSw

-2.34

Polar Surface Area

69.850

Acid Dissociation Constant (pKa)

26.84

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.25

S976-0059 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S976-0059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S976-0059?
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What is the minimum amount of S976-0059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S976-0059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S976-0059
  • 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 S976-0059 available by request