S696-0054 Screening compound: 4-{3-[(5-methyl-2-phenyl-1H-imidazol-1-yl)methyl]azetidine-1-carbonyl}benzonitrile

S696-0054 Screening compound: 4-{3-[(5-methyl-2-phenyl-1H-imidazol-1-yl)methyl]azetidine-1-carbonyl}benzonitrile
S696-0054 Screening compound: 4-{3-[(5-methyl-2-phenyl-1H-imidazol-1-yl)methyl]azetidine-1-carbonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S696-0054
4-{3-[(5-methyl-2-phenyl-1H-imidazol-1-yl)methyl]azetidine-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

S696-0054

Molecular Formula

C22H20N4O (C22 H20 N4 O)

Compound Name

4-{3-[(5-methyl-2-phenyl-1H-imidazol-1-yl)methyl]azetidine-1-carbonyl}benzonitrile

IUPAC name

4-{3-[(5-methyl-2-phenyl-1H-imidazol-1-yl)methyl]azetidine-1-carbonyl}benzonitrile

SMILES

Cc1cnc(-c2ccccc2)n1CC(C1)CN1C(c(cc1)ccc1C#N)=O

InChI

InChI=1S/C22H20N4O/c1-16-12-24-21(19-5-3-2-4-6-19)26(16)15-18-13-25(14-18)22(27)20-9-7-17(11-23)8-10-20/h2-10,12,18H,13-15H2,1H3

InChI Key

LWPRMRDLQMTMIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32225873

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.185

Distribution Coefficient, logD

3.170

Water Solubility, LogSw

-3.06

Polar Surface Area

45.054

Acid Dissociation Constant (pKa)

24.19

Base Dissociation Constant (pKb)

5.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.73

S696-0054 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S696-0054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S696-0054?
Check Price and Availability of S696-0054, 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 S696-0054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S696-0054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S696-0054
  • 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 S696-0054 available by request