CM4298-0247 Screening compound: 5-[1-(2,5-DIMETHOXYBENZENESULFONYL)AZETIDIN-3-YL]-1-METHYL-3-(THIOPHEN-3-YL)-1H-1,2,4-TRIAZOLE

CM4298-0247 Screening compound: 5-[1-(2,5-DIMETHOXYBENZENESULFONYL)AZETIDIN-3-YL]-1-METHYL-3-(THIOPHEN-3-YL)-1H-1,2,4-TRIAZOLE
CM4298-0247 Screening compound: 5-[1-(2,5-DIMETHOXYBENZENESULFONYL)AZETIDIN-3-YL]-1-METHYL-3-(THIOPHEN-3-YL)-1H-1,2,4-TRIAZOLE alternative view

Chemical Structure Depiction of ChemDiv screening compound CM4298-0247
5-[1-(2,5-DIMETHOXYBENZENESULFONYL)AZETIDIN-3-YL]-1-METHYL-3-(THIOPHEN-3-YL)-1H-1,2,4-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

CM4298-0247

Molecular Formula

C18H20N4O4S2 (C18 H20 N4 O4 S2)

Compound Name

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

IUPAC name

5-[1-(25-dimethoxybenzenesulfonyl)azetidin-3-yl]-1-methyl-3-(thiophen-3-yl)-1H-124-triazole

SMILES

Cn1nc(-c2cscc2)nc1C(C1)CN1S(c(cc(cc1)OC)c1OC)(=O)=O

InChI

InChI=1S/C18H20N4O4S2/c1-21-18(19-17(20-21)12-6-7-27-11-12)13-9-22(10-13)28(23,24)16-8-14(25-2)4-5-15(16)26-3/h4-8,11,13H,9-10H2,1-3H3

InChI Key

FYXWSYNXHSSFFU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30458833

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.439

Distribution Coefficient, logD

2.439

Water Solubility, LogSw

-2.82

Polar Surface Area

72.140

Acid Dissociation Constant (pKa)

25.74

Base Dissociation Constant (pKb)

3.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.33

CM4298-0247 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)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with CM4298-0247 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound CM4298-0247?
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What is the minimum amount of CM4298-0247 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for CM4298-0247
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for CM4298-0247
  • 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 CM4298-0247 available by request