S858-1383 Screening compound: 4-{[2-cyclopropanecarbonyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl}benzonitrile

S858-1383 Screening compound: 4-{[2-cyclopropanecarbonyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl}benzonitrile
S858-1383 Screening compound: 4-{[2-cyclopropanecarbonyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-1383
4-{[2-cyclopropanecarbonyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl}benzonitrile

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

S858-1383

Molecular Formula

C20H25N3O2 (C20 H25 N3 O2)

Compound Name

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

IUPAC name

4-{[(3aS7aR)-2-cyclopropanecarbonyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]methyl}benzonitrile

SMILES

N#Cc1ccc(CN2C[C@](CO)(CN(C3)C(C4CC4)=O)[C@H]3CC2)cc1

InChI

InChI=1S/C20H25N3O2/c21-9-15-1-3-16(4-2-15)10-22-8-7-18-11-23(19(25)17-5-6-17)13-20(18,12-22)14-24/h1-4,17-18,24H,5-8,10-14H2/t18-,20-/m1/s1

InChI Key

NXWROAAWMIOLGF-UYAOXDASSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.44

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

1.410

Distribution Coefficient, logD

0.059

Water Solubility, LogSw

-1.74

Polar Surface Area

55.209

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

8.73

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

S858-1383 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Mimetics
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S858-1383 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-1383?
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What is the minimum amount of S858-1383 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-1383
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-1383
  • 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 S858-1383 available by request