S835-0045 Screening compound: 9-[(3-fluoro-4-pyridyl)methyl]-4-(2-pyridyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

S835-0045 Screening compound: 9-[(3-fluoro-4-pyridyl)methyl]-4-(2-pyridyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
S835-0045 Screening compound: 9-[(3-fluoro-4-pyridyl)methyl]-4-(2-pyridyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S835-0045
9-[(3-fluoro-4-pyridyl)methyl]-4-(2-pyridyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

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

S835-0045

Molecular Formula

C20H24FN3O2 (C20 H24 FN3 O2)

Compound Name

9-[(3-fluoro-4-pyridyl)methyl]-4-(2-pyridyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

IUPAC name

9-[(3-fluoropyridin-4-yl)methyl]-4-(pyridin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

SMILES

OC1(CC2(CCN(Cc(ccnc3)c3F)CC2)OCC1)c1ncccc1

InChI

InChI=1S/C20H24FN3O2/c21-17-13-22-9-4-16(17)14-24-10-5-19(6-11-24)15-20(25,7-12-26-19)18-3-1-2-8-23-18/h1-4,8-9,13,25H,5-7,10-12,14-15H2/t20-/m0/s1

InChI Key

BUMQLULVUKDBFW-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD30459290

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.033

Distribution Coefficient, logD

1.913

Water Solubility, LogSw

-1.54

Polar Surface Area

43.973

Acid Dissociation Constant (pKa)

14.57

Base Dissociation Constant (pKb)

6.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S835-0045 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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

Protein Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Nervous system
  • Cardiovascular
Targets:
  • Kinases
  • Ion Channels

References: we are preparing a list of scientific research reports with S835-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S835-0045?
Check Price and Availability of S835-0045, 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 S835-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S835-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S835-0045
  • 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 S835-0045 available by request