S664-4979 Screening compound: 3-({1-hydroxy-7-azaspiro[3.5]nonan-7-yl}methyl)benzonitrile

S664-4979 Screening compound: 3-({1-hydroxy-7-azaspiro[3.5]nonan-7-yl}methyl)benzonitrile
S664-4979 Screening compound: 3-({1-hydroxy-7-azaspiro[3.5]nonan-7-yl}methyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S664-4979
3-({1-hydroxy-7-azaspiro[3.5]nonan-7-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

S664-4979

Molecular Formula

C16H20N2O (C16 H20 N2 O)

Compound Name

3-({1-hydroxy-7-azaspiro[3.5]nonan-7-yl}methyl)benzonitrile

IUPAC name

3-({1-hydroxy-7-azaspiro[3.5]nonan-7-yl}methyl)benzonitrile

SMILES

N#Cc1cccc(CN(CC2)CCC2(CC2)C2O)c1

InChI

InChI=1S/C16H20N2O/c17-11-13-2-1-3-14(10-13)12-18-8-6-16(7-9-18)5-4-15(16)19/h1-3,10,15,19H,4-9,12H2/t15-/m0/s1

InChI Key

PAQJEOSNHAMQBP-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD30465635

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

256.35

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

1.527

Distribution Coefficient, logD

1.349

Water Solubility, LogSw

-1.36

Polar Surface Area

36.895

Acid Dissociation Constant (pKa)

17.78

Base Dissociation Constant (pKb)

7.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.25

S664-4979 in Drug Discovery

Included in Screening Libraries

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

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS BBB Library (22607 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
  • 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 S664-4979 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S664-4979?
Check Price and Availability of S664-4979, 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 S664-4979 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S664-4979
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S664-4979
  • 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 S664-4979 available by request