S616-1196 Screening compound: 3-[(2-bromophenyl)methyl]-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane

S616-1196 Screening compound: 3-[(2-bromophenyl)methyl]-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane
S616-1196 Screening compound: 3-[(2-bromophenyl)methyl]-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-1196
3-[(2-bromophenyl)methyl]-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane

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

S616-1196

Molecular Formula

C14H19BrN2O2S (C14 H19 BrN2 O2 S)

Compound Name

3-[(2-bromophenyl)methyl]-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane

IUPAC name

(1S6R)-3-[(2-bromophenyl)methyl]-8-methanesulfonyl-38-diazabicyclo[4.2.0]octane

SMILES

CS(N(C1)[C@@H]2[C@H]1CCN(Cc(cccc1)c1Br)C2)(=O)=O

InChI

InChI=1S/C14H19BrN2O2S/c1-20(18,19)17-9-12-6-7-16(10-14(12)17)8-11-4-2-3-5-13(11)15/h2-5,12,14H,6-10H2,1H3/t12-,14-/m0/s1

InChI Key

RSVMMWWVEFYJMW-JSGCOSHPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.116

Distribution Coefficient, logD

2.112

Water Solubility, LogSw

-2.40

Polar Surface Area

35.439

Acid Dissociation Constant (pKa)

24.48

Base Dissociation Constant (pKb)

5.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.14

S616-1196 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S616-1196 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-1196?
Check Price and Availability of S616-1196, 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 S616-1196 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-1196
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-1196
  • 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 S616-1196 available by request