S858-2008 Screening compound: 1-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

S858-2008 Screening compound: 1-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
S858-2008 Screening compound: 1-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-2008
1-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-methyl-1,2-oxazol-5-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

S858-2008

Molecular Formula

C15H23N3O5S (C15 H23 N3 O5 S)

Compound Name

1-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

IUPAC name

1-[(3aS7aR)-3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]-2-(3-methyl-12-oxazol-5-yl)ethan-1-one

SMILES

Cc1noc(CC(N2C[C@](CO)(CN(C3)S(C)(=O)=O)[C@H]3CC2)=O)c1

InChI

InChI=1S/C15H23N3O5S/c1-11-5-13(23-16-11)6-14(20)17-4-3-12-7-18(24(2,21)22)9-15(12,8-17)10-19/h5,12,19H,3-4,6-10H2,1-2H3/t12-,15-/m1/s1

InChI Key

PVLMUQPBLAIWRK-IUODEOHRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.286

Distribution Coefficient, logD

-0.286

Water Solubility, LogSw

-1.30

Polar Surface Area

85.628

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

0.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

73.33

S858-2008 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S858-2008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-2008?
Check Price and Availability of S858-2008, 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 S858-2008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-2008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-2008
  • 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 S858-2008 available by request