S858-1357 Screening compound: {2-cyclopropanecarbonyl-5-[(5-ethylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

S858-1357 Screening compound: {2-cyclopropanecarbonyl-5-[(5-ethylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol
S858-1357 Screening compound: {2-cyclopropanecarbonyl-5-[(5-ethylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-1357
{2-cyclopropanecarbonyl-5-[(5-ethylfuran-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

S858-1357

Molecular Formula

C19H28N2O3 (C19 H28 N2 O3)

Compound Name

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

IUPAC name

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

SMILES

CCc1ccc(CN2C[C@](CO)(CN(C3)C(C4CC4)=O)[C@H]3CC2)o1

InChI

InChI=1S/C19H28N2O3/c1-2-16-5-6-17(24-16)10-20-8-7-15-9-21(18(23)14-3-4-14)12-19(15,11-20)13-22/h5-6,14-15,22H,2-4,7-13H2,1H3/t15-,19-/m1/s1

InChI Key

GYTYLMJXKVBAQM-DNVCBOLYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.991

Distribution Coefficient, logD

-1.074

Water Solubility, LogSw

-2.05

Polar Surface Area

45.164

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

10.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

73.68

S858-1357 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 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
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S858-1357 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-1357?
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What is the minimum amount of S858-1357 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-1357
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-1357
  • 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 S858-1357 available by request