S835-2161 Screening compound: 4-methyl-9-(5-methylpyridine-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

S835-2161 Screening compound: 4-methyl-9-(5-methylpyridine-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
S835-2161 Screening compound: 4-methyl-9-(5-methylpyridine-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S835-2161
4-methyl-9-(5-methylpyridine-3-carbonyl)-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

S835-2161

Molecular Formula

C17H24N2O3 (C17 H24 N2 O3)

Compound Name

4-methyl-9-(5-methylpyridine-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

IUPAC name

4-methyl-9-(5-methylpyridine-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

SMILES

CC1(CC(CC2)(CCN2C(c2cncc(C)c2)=O)OCC1)O

InChI

InChI=1S/C17H24N2O3/c1-13-9-14(11-18-10-13)15(20)19-6-3-17(4-7-19)12-16(2,21)5-8-22-17/h9-11,21H,3-8,12H2,1-2H3/t16-/m0/s1

InChI Key

ZJRNYGVLGKOQSR-INIZCTEOSA-N

MDL Number (MFCD)

MFCD30468425

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

304.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.906

Distribution Coefficient, logD

0.906

Water Solubility, LogSw

-1.01

Polar Surface Area

48.528

Acid Dissociation Constant (pKa)

14.75

Base Dissociation Constant (pKb)

4.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

64.71

S835-2161 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S835-2161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S835-2161?
Check Price and Availability of S835-2161, 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 S835-2161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S835-2161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S835-2161
  • 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 S835-2161 available by request