S616-1741 Screening compound: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octan-3-yl}ethan-1-one

S616-1741 Screening compound: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octan-3-yl}ethan-1-one
S616-1741 Screening compound: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octan-3-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-1741
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octan-3-yl}ethan-1-one

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

S616-1741

Molecular Formula

C14H22N4O3S (C14 H22 N4 O3 S)

Compound Name

2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octan-3-yl}ethan-1-one

IUPAC name

2-(35-dimethyl-1H-pyrazol-1-yl)-1-[(1S6R)-8-methanesulfonyl-38-diazabicyclo[4.2.0]octan-3-yl]ethan-1-one

SMILES

Cc1cc(C)nn1CC(N(CC[C@H]1C2)C[C@@H]1N2S(C)(=O)=O)=O

InChI

InChI=1S/C14H22N4O3S/c1-10-6-11(2)17(15-10)9-14(19)16-5-4-12-7-18(13(12)8-16)22(3,20)21/h6,12-13H,4-5,7-9H2,1-3H3/t12-,13+/m1/s1

InChI Key

FAFIOWLODZSVBP-OLZOCXBDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

326.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.678

Distribution Coefficient, logD

-0.678

Water Solubility, LogSw

-1.36

Polar Surface Area

61.834

Acid Dissociation Constant (pKa)

24.48

Base Dissociation Constant (pKb)

0.33

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

71.43

S616-1741 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • 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 S616-1741 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-1741?
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What is the minimum amount of S616-1741 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-1741
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-1741
  • 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 S616-1741 available by request