C331-1908 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl}acetamide

C331-1908 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl}acetamide
C331-1908 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C331-1908
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl}acetamide

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

C331-1908

Molecular Formula

C25H20FN3O3S (C25 H20 FN3 O3 S)

Compound Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl}acetamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-2-{[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl}acetamide

SMILES

O=C(CSc1c(-c2ccccc2)[nH]c(-c2cc(F)ccc2)n1)Nc(cc1)cc2c1OCCO2

InChI

InChI=1S/C25H20FN3O3S/c26-18-8-4-7-17(13-18)24-28-23(16-5-2-1-3-6-16)25(29-24)33-15-22(30)27-19-9-10-20-21(14-19)32-12-11-31-20/h1-10,13-14H,11-12,15H2,(H,27,30)(H,28,29)

InChI Key

XMGDDVQIJNWODC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04445043

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.775

Distribution Coefficient, logD

4.775

Water Solubility, LogSw

-4.80

Polar Surface Area

58.888

Acid Dissociation Constant (pKa)

11.40

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

C331-1908 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

CNS targets activity set (6557 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C331-1908 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C331-1908?
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What is the minimum amount of C331-1908 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C331-1908
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C331-1908
  • 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 C331-1908 available by request