C331-1954 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}acetamide

C331-1954 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}acetamide
C331-1954 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C331-1954
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-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

C331-1954

Molecular Formula

C28H27N3O6S (C28 H27 N3 O6 S)

Compound Name

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

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-2-{[2-(34-dimethoxyphenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}acetamide

SMILES

COc(cc1)ccc1-c([nH]c(-c(cc1)cc(OC)c1OC)n1)c1SCC(Nc(cc1)cc2c1OCCO2)=O

InChI

InChI=1S/C28H27N3O6S/c1-33-20-8-4-17(5-9-20)26-28(31-27(30-26)18-6-10-21(34-2)23(14-18)35-3)38-16-25(32)29-19-7-11-22-24(15-19)37-13-12-36-22/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,32)(H,30,31)

InChI Key

SJPXDCAAGLIQNJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14749428

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

533.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.364

Distribution Coefficient, logD

4.364

Water Solubility, LogSw

-4.36

Polar Surface Area

81.692

Acid Dissociation Constant (pKa)

11.42

Base Dissociation Constant (pKb)

4.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

C331-1954 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C331-1954 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C331-1954 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C331-1954
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C331-1954
  • 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 C331-1954 available by request