S727-0417 Screening compound: (3-{4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}-1-azetanyl)(1-methyl-1H-imidazol-4-yl)methanone

S727-0417 Screening compound: (3-{4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}-1-azetanyl)(1-methyl-1H-imidazol-4-yl)methanone
S727-0417 Screening compound: (3-{4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}-1-azetanyl)(1-methyl-1H-imidazol-4-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S727-0417
(3-{4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}-1-azetanyl)(1-methyl-1H-imidazol-4-yl)methanone

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

S727-0417

Molecular Formula

C17H17FN6O2 (C17 H17 FN6 O2)

Compound Name

(3-{4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}-1-azetanyl)(1-methyl-1H-imidazol-4-yl)methanone

IUPAC name

4-[(4-fluorophenoxy)methyl]-1-[1-(1-methyl-1H-imidazole-4-carbonyl)azetidin-3-yl]-1H-123-triazole

SMILES

Cn1cnc(C(N(C2)CC2n2nnc(COc(cc3)ccc3F)c2)=O)c1

InChI

InChI=1S/C17H17FN6O2/c1-22-9-16(19-11-22)17(25)23-7-14(8-23)24-6-13(20-21-24)10-26-15-4-2-12(18)3-5-15/h2-6,9,11,14H,7-8,10H2,1H3

InChI Key

PRTGRTRWJNVEEM-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.572

Distribution Coefficient, logD

0.572

Water Solubility, LogSw

-1.22

Polar Surface Area

63.450

Acid Dissociation Constant (pKa)

24.46

Base Dissociation Constant (pKb)

2.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.41

S727-0417 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 S727-0417 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S727-0417?
Check Price and Availability of S727-0417, 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 S727-0417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S727-0417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S727-0417
  • 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 S727-0417 available by request