S858-2389 Screening compound: {2-benzyl-5-[(pyridin-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

S858-2389 Screening compound: {2-benzyl-5-[(pyridin-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol
S858-2389 Screening compound: {2-benzyl-5-[(pyridin-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-2389
{2-benzyl-5-[(pyridin-2-yl)methyl]-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

S858-2389

Molecular Formula

C21H27N3O (C21 H27 N3 O)

Compound Name

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

IUPAC name

[(3aR7aR)-2-benzyl-5-[(pyridin-2-yl)methyl]-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]methanol

SMILES

OC[C@@]1(CN(Cc2ccccc2)C2)[C@H]2CCN(Cc2ncccc2)C1

InChI

InChI=1S/C21H27N3O/c25-17-21-15-23(14-20-8-4-5-10-22-20)11-9-19(21)13-24(16-21)12-18-6-2-1-3-7-18/h1-8,10,19,25H,9,11-17H2/t19-,21+/m0/s1

InChI Key

XPBVOKYSAMFKBV-PZJWPPBQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.755

Distribution Coefficient, logD

-1.811

Water Solubility, LogSw

-1.41

Polar Surface Area

34.257

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

10.97

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.62

S858-2389 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS BBB Library (22607 compounds)

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

Protein-Protein Interaction Library (218420 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 S858-2389 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-2389?
Check Price and Availability of S858-2389, 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 S858-2389 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-2389
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-2389
  • 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 S858-2389 available by request