S759-0025 Screening compound: 4-{4-[3-methoxy-1-(propan-2-yl)azetidin-2-yl]piperidine-1-carbonyl}benzonitrile

S759-0025 Screening compound: 4-{4-[3-methoxy-1-(propan-2-yl)azetidin-2-yl]piperidine-1-carbonyl}benzonitrile
S759-0025 Screening compound: 4-{4-[3-methoxy-1-(propan-2-yl)azetidin-2-yl]piperidine-1-carbonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S759-0025
4-{4-[3-methoxy-1-(propan-2-yl)azetidin-2-yl]piperidine-1-carbonyl}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

S759-0025

Molecular Formula

C20H27N3O2 (C20 H27 N3 O2)

Compound Name

4-{4-[3-methoxy-1-(propan-2-yl)azetidin-2-yl]piperidine-1-carbonyl}benzonitrile

IUPAC name

4-{4-[(2S3S)-3-methoxy-1-(propan-2-yl)azetidin-2-yl]piperidine-1-carbonyl}benzonitrile

SMILES

CC(C)N(C[C@H]1OC)[C@@H]1C(CC1)CCN1C(c(cc1)ccc1C#N)=O

InChI

InChI=1S/C20H27N3O2/c1-14(2)23-13-18(25-3)19(23)16-8-10-22(11-9-16)20(24)17-6-4-15(12-21)5-7-17/h4-7,14,16,18-19H,8-11,13H2,1-3H3/t18-,19+/m0/s1

InChI Key

XTDZRJSBZCKADR-RBUKOAKNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.149

Distribution Coefficient, logD

-0.760

Water Solubility, LogSw

-2.28

Polar Surface Area

44.510

Acid Dissociation Constant (pKa)

27.01

Base Dissociation Constant (pKb)

10.31

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

S759-0025 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Beyond the Flatland Library sp3 enriched (92988 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
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Targets:
  • Nuclear receptors
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S759-0025 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S759-0025?
Check Price and Availability of S759-0025, 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 S759-0025 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S759-0025
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S759-0025
  • 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 S759-0025 available by request