S722-1944 Screening compound: 3-{[({4-[(1-acetylpiperidin-4-yl)methyl]phenyl}methyl)(cyclopropyl)amino]methyl}benzonitrile

S722-1944 Screening compound: 3-{[({4-[(1-acetylpiperidin-4-yl)methyl]phenyl}methyl)(cyclopropyl)amino]methyl}benzonitrile
S722-1944 Screening compound: 3-{[({4-[(1-acetylpiperidin-4-yl)methyl]phenyl}methyl)(cyclopropyl)amino]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S722-1944
3-{[({4-[(1-acetylpiperidin-4-yl)methyl]phenyl}methyl)(cyclopropyl)amino]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

S722-1944

Molecular Formula

C26H31N3O (C26 H31 N3 O)

Compound Name

3-{[({4-[(1-acetylpiperidin-4-yl)methyl]phenyl}methyl)(cyclopropyl)amino]methyl}benzonitrile

IUPAC name

3-{[({4-[(1-acetylpiperidin-4-yl)methyl]phenyl}methyl)(cyclopropyl)amino]methyl}benzonitrile

SMILES

CC(N1CCC(Cc2ccc(CN(Cc3cc(C#N)ccc3)C3CC3)cc2)CC1)=O

InChI

InChI=1S/C26H31N3O/c1-20(30)28-13-11-22(12-14-28)15-21-5-7-23(8-6-21)18-29(26-9-10-26)19-25-4-2-3-24(16-25)17-27/h2-8,16,22,26H,9-15,18-19H2,1H3

InChI Key

VFSVUMQXQLBEMQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31995416

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.55

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.354

Distribution Coefficient, logD

4.336

Water Solubility, LogSw

-4.40

Polar Surface Area

37.319

Acid Dissociation Constant (pKa)

24.63

Base Dissociation Constant (pKb)

6.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.15

S722-1944 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 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
  • PPI modulators
  • Receptor's ligands
Structure:
  • Mimetics
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S722-1944 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S722-1944?
Check Price and Availability of S722-1944, 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 S722-1944 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S722-1944
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S722-1944
  • 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 S722-1944 available by request