S858-1285 Screening compound: {2-cyclopropanecarbonyl-5-[(4-ethylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

S858-1285 Screening compound: {2-cyclopropanecarbonyl-5-[(4-ethylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol
S858-1285 Screening compound: {2-cyclopropanecarbonyl-5-[(4-ethylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-1285
{2-cyclopropanecarbonyl-5-[(4-ethylphenyl)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

S858-1285

Molecular Formula

C21H30N2O2 (C21 H30 N2 O2)

Compound Name

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

IUPAC name

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

SMILES

CCc1ccc(CN2C[C@](CO)(CN(C3)C(C4CC4)=O)[C@H]3CC2)cc1

InChI

InChI=1S/C21H30N2O2/c1-2-16-3-5-17(6-4-16)11-22-10-9-19-12-23(20(25)18-7-8-18)14-21(19,13-22)15-24/h3-6,18-19,24H,2,7-15H2,1H3/t19-,21-/m1/s1

InChI Key

UKUIWPXLCCXDCR-TZIWHRDSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.686

Distribution Coefficient, logD

0.315

Water Solubility, LogSw

-2.33

Polar Surface Area

38.152

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

9.77

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

66.67

S858-1285 in Drug Discovery

Included in Screening Libraries

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 S858-1285 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-1285?
Check Price and Availability of S858-1285, 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 S858-1285 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-1285
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-1285
  • 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 S858-1285 available by request