S616-4168 Screening compound: 8-methanesulfonyl-3-(3-methylfuran-2-carbonyl)-3,8-diazabicyclo[4.2.0]octane

S616-4168 Screening compound: 8-methanesulfonyl-3-(3-methylfuran-2-carbonyl)-3,8-diazabicyclo[4.2.0]octane
S616-4168 Screening compound: 8-methanesulfonyl-3-(3-methylfuran-2-carbonyl)-3,8-diazabicyclo[4.2.0]octane alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-4168
8-methanesulfonyl-3-(3-methylfuran-2-carbonyl)-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

S616-4168

Molecular Formula

C13H18N2O4S (C13 H18 N2 O4 S)

Compound Name

8-methanesulfonyl-3-(3-methylfuran-2-carbonyl)-3,8-diazabicyclo[4.2.0]octane

IUPAC name

(1S6R)-8-methanesulfonyl-3-(3-methylfuran-2-carbonyl)-38-diazabicyclo[4.2.0]octane

SMILES

Cc1c(C(N(CC[C@H]2C3)C[C@@H]2N3S(C)(=O)=O)=O)occ1

InChI

InChI=1S/C13H18N2O4S/c1-9-4-6-19-12(9)13(16)14-5-3-10-7-15(11(10)8-14)20(2,17)18/h4,6,10-11H,3,5,7-8H2,1-2H3/t10-,11+/m1/s1

InChI Key

HHFPCACSDBCPGO-MNOVXSKESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

298.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.824

Distribution Coefficient, logD

0.824

Water Solubility, LogSw

-1.92

Polar Surface Area

57.166

Acid Dissociation Constant (pKa)

24.48

Base Dissociation Constant (pKb)

-2.70

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.54

S616-4168 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with S616-4168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-4168?
Check Price and Availability of S616-4168, 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 S616-4168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-4168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-4168
  • 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 S616-4168 available by request