S831-3529 Screening compound: 4-{[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole

S831-3529 Screening compound: 4-{[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole
S831-3529 Screening compound: 4-{[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S831-3529
4-{[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidin-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

S831-3529

Molecular Formula

C17H18N4O3S2 (C17 H18 N4 O3 S2)

Compound Name

4-{[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole

IUPAC name

4-{[(3S4S)-3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]sulfonyl}-213-benzothiadiazole

SMILES

COC[C@@H](CN(C1)S(c2cccc3nsnc23)(=O)=O)[C@H]1c1ncccc1

InChI

InChI=1S/C17H18N4O3S2/c1-24-11-12-9-21(10-13(12)14-5-2-3-8-18-14)26(22,23)16-7-4-6-15-17(16)20-25-19-15/h2-8,12-13H,9-11H2,1H3/t12-,13+/m0/s1

InChI Key

VKCIJBUPSKCIRD-QWHCGFSZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.007

Distribution Coefficient, logD

2.007

Water Solubility, LogSw

-2.47

Polar Surface Area

70.335

Acid Dissociation Constant (pKa)

23.43

Base Dissociation Constant (pKb)

3.55

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.29

S831-3529 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

KRAS-Targeted Library (16000 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S831-3529 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S831-3529?
Check Price and Availability of S831-3529, 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 S831-3529 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S831-3529
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S831-3529
  • 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 S831-3529 available by request