S858-1009 Screening compound: 3-{[2-acetyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl}benzonitrile

S858-1009 Screening compound: 3-{[2-acetyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl}benzonitrile
S858-1009 Screening compound: 3-{[2-acetyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-1009
3-{[2-acetyl-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

S858-1009

Molecular Formula

C18H23N3O2 (C18 H23 N3 O2)

Compound Name

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

IUPAC name

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

SMILES

CC(N(C1)C[C@]2(CO)[C@H]1CCN(Cc1cc(C#N)ccc1)C2)=O

InChI

InChI=1S/C18H23N3O2/c1-14(23)21-10-17-5-6-20(11-18(17,12-21)13-22)9-16-4-2-3-15(7-16)8-19/h2-4,7,17,22H,5-6,9-13H2,1H3/t17-,18-/m1/s1

InChI Key

WTFQBBRKBRVELJ-QZTJIDSGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

313.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.622

Distribution Coefficient, logD

-0.046

Water Solubility, LogSw

-1.43

Polar Surface Area

55.425

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

7.96

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S858-1009 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S858-1009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-1009?
Check Price and Availability of S858-1009, 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 S858-1009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-1009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-1009
  • 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 S858-1009 available by request