S423-0997 Screening compound: 3-({4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)benzonitrile

S423-0997 Screening compound: 3-({4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)benzonitrile
S423-0997 Screening compound: 3-({4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S423-0997
3-({4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-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

S423-0997

Molecular Formula

C17H22N2O2 (C17 H22 N2 O2)

Compound Name

3-({4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)benzonitrile

IUPAC name

3-({4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)benzonitrile

SMILES

N#Cc1cccc(CN(CC2)CCC2(C2)OCCC2O)c1

InChI

InChI=1S/C17H22N2O2/c18-12-14-2-1-3-15(10-14)13-19-7-5-17(6-8-19)11-16(20)4-9-21-17/h1-3,10,16,20H,4-9,11,13H2/t16-/m1/s1

InChI Key

VGZWKMRXWUCUHK-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD30464814

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

286.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.560

Distribution Coefficient, logD

1.360

Water Solubility, LogSw

-1.78

Polar Surface Area

43.351

Acid Dissociation Constant (pKa)

16.77

Base Dissociation Constant (pKb)

7.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

58.82

S423-0997 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S423-0997 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S423-0997?
Check Price and Availability of S423-0997, 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 S423-0997 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S423-0997
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S423-0997
  • 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 S423-0997 available by request