S727-0599 Screening compound: 1-[1-(2,5-DIMETHOXYBENZENESULFONYL)AZETIDIN-3-YL]-4-[(4-FLUOROPHENOXY)METHYL]-1H-1,2,3-TRIAZOLE

S727-0599 Screening compound: 1-[1-(2,5-DIMETHOXYBENZENESULFONYL)AZETIDIN-3-YL]-4-[(4-FLUOROPHENOXY)METHYL]-1H-1,2,3-TRIAZOLE
S727-0599 Screening compound: 1-[1-(2,5-DIMETHOXYBENZENESULFONYL)AZETIDIN-3-YL]-4-[(4-FLUOROPHENOXY)METHYL]-1H-1,2,3-TRIAZOLE alternative view

Chemical Structure Depiction of ChemDiv screening compound S727-0599
1-[1-(2,5-DIMETHOXYBENZENESULFONYL)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

S727-0599

Molecular Formula

C20H21FN4O5S (C20 H21 FN4 O5 S)

Compound Name

1-[1-(2,5-DIMETHOXYBENZENESULFONYL)AZETIDIN-3-YL]-4-[(4-FLUOROPHENOXY)METHYL]-1H-1,2,3-TRIAZOLE

IUPAC name

1-[1-(25-dimethoxybenzenesulfonyl)azetidin-3-yl]-4-[(4-fluorophenoxy)methyl]-1H-123-triazole

SMILES

COc(cc1)cc(S(N(C2)CC2n2nnc(COc(cc3)ccc3F)c2)(=O)=O)c1OC

InChI

InChI=1S/C20H21FN4O5S/c1-28-18-7-8-19(29-2)20(9-18)31(26,27)24-11-16(12-24)25-10-15(22-23-25)13-30-17-5-3-14(21)4-6-17/h3-10,16H,11-13H2,1-2H3

InChI Key

VQRCBHHOMZAASV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31995441

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.183

Distribution Coefficient, logD

2.183

Water Solubility, LogSw

-2.55

Polar Surface Area

81.050

Acid Dissociation Constant (pKa)

24.62

Base Dissociation Constant (pKb)

1.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

S727-0599 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 S727-0599 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S727-0599?
Check Price and Availability of S727-0599, 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 S727-0599 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S727-0599
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S727-0599
  • 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 S727-0599 available by request