S591-0816 Screening compound: N-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]azetidin-3-yl}-N-(oxan-4-yl)methanesulfonamide

S591-0816 Screening compound: N-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]azetidin-3-yl}-N-(oxan-4-yl)methanesulfonamide
S591-0816 Screening compound: N-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]azetidin-3-yl}-N-(oxan-4-yl)methanesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S591-0816
N-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]azetidin-3-yl}-N-(oxan-4-yl)methanesulfonamide

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

S591-0816

Molecular Formula

C13H22N4O5S2 (C13 H22 N4 O5 S2)

Compound Name

N-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]azetidin-3-yl}-N-(oxan-4-yl)methanesulfonamide

IUPAC name

N-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]azetidin-3-yl}-N-(oxan-4-yl)methanesulfonamide

SMILES

Cn1cnc(S(N(C2)CC2N(C2CCOCC2)S(C)(=O)=O)(=O)=O)c1

InChI

InChI=1S/C13H22N4O5S2/c1-15-9-13(14-10-15)24(20,21)16-7-12(8-16)17(23(2,18)19)11-3-5-22-6-4-11/h9-12H,3-8H2,1-2H3

InChI Key

STDVGMVPOGICGK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29015209

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.47

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.809

Distribution Coefficient, logD

-0.809

Water Solubility, LogSw

-1.24

Polar Surface Area

83.817

Acid Dissociation Constant (pKa)

25.09

Base Dissociation Constant (pKb)

-0.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

76.90

S591-0816 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Type II Kinase Inhibitors Library (6956 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Digestive system
  • Hemic and lymphatic
  • Endocrine
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with S591-0816 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S591-0816?
Check Price and Availability of S591-0816, 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 S591-0816 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S591-0816
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S591-0816
  • 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 S591-0816 available by request