S727-0494 Screening compound: 1-{1-[(2-ethoxyphenyl)methyl]azetidin-3-yl}-4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazole

S727-0494 Screening compound: 1-{1-[(2-ethoxyphenyl)methyl]azetidin-3-yl}-4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazole
S727-0494 Screening compound: 1-{1-[(2-ethoxyphenyl)methyl]azetidin-3-yl}-4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S727-0494
1-{1-[(2-ethoxyphenyl)methyl]azetidin-3-yl}-4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazole

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

S727-0494

Molecular Formula

C21H23FN4O2 (C21 H23 FN4 O2)

Compound Name

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

IUPAC name

1-{1-[(2-ethoxyphenyl)methyl]azetidin-3-yl}-4-[(4-fluorophenoxy)methyl]-1H-123-triazole

SMILES

CCOc1c(CN(C2)CC2n2nnc(COc(cc3)ccc3F)c2)cccc1

InChI

InChI=1S/C21H23FN4O2/c1-2-27-21-6-4-3-5-16(21)11-25-13-19(14-25)26-12-18(23-24-26)15-28-20-9-7-17(22)8-10-20/h3-10,12,19H,2,11,13-15H2,1H3

InChI Key

XNCKKBXARRMYKB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31968388

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.168

Distribution Coefficient, logD

0.774

Water Solubility, LogSw

-3.01

Polar Surface Area

45.108

Acid Dissociation Constant (pKa)

24.33

Base Dissociation Constant (pKb)

9.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.33

S727-0494 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S727-0494 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S727-0494?
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What is the minimum amount of S727-0494 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S727-0494
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S727-0494
  • 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 S727-0494 available by request