S858-2083 Screening compound: {5-[(4-fluorophenyl)methyl]-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

S858-2083 Screening compound: {5-[(4-fluorophenyl)methyl]-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol
S858-2083 Screening compound: {5-[(4-fluorophenyl)methyl]-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-2083
{5-[(4-fluorophenyl)methyl]-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

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

S858-2083

Molecular Formula

C16H23FN2O3S (C16 H23 FN2 O3 S)

Compound Name

{5-[(4-fluorophenyl)methyl]-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

IUPAC name

[(3aS7aR)-5-[(4-fluorophenyl)methyl]-2-methanesulfonyl-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]methanol

SMILES

CS(N(C1)C[C@]2(CO)[C@H]1CCN(Cc(cc1)ccc1F)C2)(=O)=O

InChI

InChI=1S/C16H23FN2O3S/c1-23(21,22)19-9-14-6-7-18(10-16(14,11-19)12-20)8-13-2-4-15(17)5-3-13/h2-5,14,20H,6-12H2,1H3/t14-,16-/m1/s1

InChI Key

LNVCVKXCTQOLNO-GDBMZVCRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.938

Distribution Coefficient, logD

0.137

Water Solubility, LogSw

-2.00

Polar Surface Area

52.456

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

8.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

62.50

S858-2083 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

Ion Channels Focused Library (26372 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S858-2083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-2083?
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What is the minimum amount of S858-2083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-2083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-2083
  • 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 S858-2083 available by request