C331-1912 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[2-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl}acetamide

C331-1912 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[2-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl}acetamide
C331-1912 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[2-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C331-1912
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[2-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-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

C331-1912

Molecular Formula

C28H27N3O5S (C28 H27 N3 O5 S)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C28H27N3O5S/c1-17-4-6-18(7-5-17)26-28(31-27(30-26)19-8-10-21(33-2)23(14-19)34-3)37-16-25(32)29-20-9-11-22-24(15-20)36-13-12-35-22/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,32)(H,30,31)

InChI Key

YFQYUIJXNDWYAA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04445044

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.805

Distribution Coefficient, logD

4.805

Water Solubility, LogSw

-4.63

Polar Surface Area

74.149

Acid Dissociation Constant (pKa)

5.75

Base Dissociation Constant (pKb)

4.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

C331-1912 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C331-1912 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C331-1912?
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What is the minimum amount of C331-1912 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C331-1912
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C331-1912
  • 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 C331-1912 available by request