4065-0131 Screening compound: 2-{[(3-phenoxyphenyl)methyl]sulfanyl}-1H-1,3-benzodiazole

4065-0131 Screening compound: 2-{[(3-phenoxyphenyl)methyl]sulfanyl}-1H-1,3-benzodiazole
4065-0131 Screening compound: 2-{[(3-phenoxyphenyl)methyl]sulfanyl}-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 4065-0131
2-{[(3-phenoxyphenyl)methyl]sulfanyl}-1H-1,3-benzodiazole

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

4065-0131

Molecular Formula

C20H16N2OS (C20 H16 N2 OS)

Compound Name

2-{[(3-phenoxyphenyl)methyl]sulfanyl}-1H-1,3-benzodiazole

IUPAC name

2-{[(3-phenoxyphenyl)methyl]sulfanyl}-1H-13-benzodiazole

SMILES

C(c1cc(Oc2ccccc2)ccc1)Sc1nc(cccc2)c2[nH]1

InChI

InChI=1S/C20H16N2OS/c1-2-8-16(9-3-1)23-17-10-6-7-15(13-17)14-24-20-21-18-11-4-5-12-19(18)22-20/h1-13H,14H2,(H,21,22)

InChI Key

CMZXNKZCFOTEKH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00520506

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.43

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.134

Distribution Coefficient, logD

5.125

Water Solubility, LogSw

-5.56

Polar Surface Area

24.728

Acid Dissociation Constant (pKa)

10.43

Base Dissociation Constant (pKb)

5.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.00

4065-0131 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4065-0131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4065-0131?
Check Price and Availability of 4065-0131, 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 4065-0131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4065-0131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4065-0131
  • 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 4065-0131 available by request