S301-0654 Screening compound: 3-(2,1,3-benzothiadiazole-4-sulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

S301-0654 Screening compound: 3-(2,1,3-benzothiadiazole-4-sulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
S301-0654 Screening compound: 3-(2,1,3-benzothiadiazole-4-sulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane alternative view

Chemical Structure Depiction of ChemDiv screening compound S301-0654
3-(2,1,3-benzothiadiazole-4-sulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

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

S301-0654

Molecular Formula

C13H16N4O3S2 (C13 H16 N4 O3 S2)

Compound Name

3-(2,1,3-benzothiadiazole-4-sulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

IUPAC name

3-(213-benzothiadiazole-4-sulfonyl)-7-methyl-9-oxa-37-diazabicyclo[3.3.1]nonane

SMILES

CN(C1)CC(C2)OC1CN2S(c1cccc2nsnc12)(=O)=O

InChI

InChI=1S/C13H16N4O3S2/c1-16-5-9-7-17(8-10(6-16)20-9)22(18,19)12-4-2-3-11-13(12)15-21-14-11/h2-4,9-10H,5-8H2,1H3

InChI Key

PFPCALFVOSQCSA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31992257

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.699

Distribution Coefficient, logD

0.662

Water Solubility, LogSw

-1.91

Polar Surface Area

62.581

Acid Dissociation Constant (pKa)

26.17

Base Dissociation Constant (pKb)

6.36

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.85

S301-0654 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral HBV Library (10007 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S301-0654 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S301-0654?
Check Price and Availability of S301-0654, 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 S301-0654 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S301-0654
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S301-0654
  • 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 S301-0654 available by request