S727-0500 Screening compound: 4-[(3-{4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}azetidin-1-yl)methyl]benzonitrile

S727-0500 Screening compound: 4-[(3-{4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}azetidin-1-yl)methyl]benzonitrile
S727-0500 Screening compound: 4-[(3-{4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}azetidin-1-yl)methyl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S727-0500
4-[(3-{4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}azetidin-1-yl)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

S727-0500

Molecular Formula

C20H18FN5O (C20 H18 FN5 O)

Compound Name

4-[(3-{4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}azetidin-1-yl)methyl]benzonitrile

IUPAC name

4-[(3-{4-[(4-fluorophenoxy)methyl]-1H-123-triazol-1-yl}azetidin-1-yl)methyl]benzonitrile

SMILES

N#Cc1ccc(CN(C2)CC2n2nnc(COc(cc3)ccc3F)c2)cc1

InChI

InChI=1S/C20H18FN5O/c21-17-5-7-20(8-6-17)27-14-18-11-26(24-23-18)19-12-25(13-19)10-16-3-1-15(9-22)2-4-16/h1-8,11,19H,10,12-14H2

InChI Key

KEZOFSKCFVFRIJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31968440

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.328

Distribution Coefficient, logD

1.145

Water Solubility, LogSw

-2.39

Polar Surface Area

54.954

Acid Dissociation Constant (pKa)

24.33

Base Dissociation Constant (pKb)

8.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

S727-0500 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S727-0500 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S727-0500?
Check Price and Availability of S727-0500, 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 S727-0500 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S727-0500
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S727-0500
  • 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 S727-0500 available by request