E226-0040 Screening compound: 2-{[(4-fluorophenyl)methyl]sulfanyl}-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-methyl-1H-1,3-benzodiazole

E226-0040 Screening compound: 2-{[(4-fluorophenyl)methyl]sulfanyl}-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-methyl-1H-1,3-benzodiazole
E226-0040 Screening compound: 2-{[(4-fluorophenyl)methyl]sulfanyl}-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-methyl-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound E226-0040
2-{[(4-fluorophenyl)methyl]sulfanyl}-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-methyl-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

E226-0040

Molecular Formula

C25H23FN4O3S (C25 H23 FN4 O3 S)

Compound Name

2-{[(4-fluorophenyl)methyl]sulfanyl}-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-methyl-1H-1,3-benzodiazole

IUPAC name

2-{[(4-fluorophenyl)methyl]sulfanyl}-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-methyl-1H-13-benzodiazole

SMILES

Cn1c(SCc(cc2)ccc2F)nc(cc2)c1cc2C(N(CC1)CCN1C(c1ccco1)=O)=O

InChI

InChI=1S/C25H23FN4O3S/c1-28-21-15-18(6-9-20(21)27-25(28)34-16-17-4-7-19(26)8-5-17)23(31)29-10-12-30(13-11-29)24(32)22-3-2-14-33-22/h2-9,14-15H,10-13,16H2,1H3

InChI Key

ULPJPXZTQFHJJE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14849672

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.027

Distribution Coefficient, logD

3.027

Water Solubility, LogSw

-3.16

Polar Surface Area

53.242

Acid Dissociation Constant (pKa)

24.17

Base Dissociation Constant (pKb)

3.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

E226-0040 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E226-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E226-0040?
Check Price and Availability of E226-0040, 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 E226-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E226-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E226-0040
  • 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 E226-0040 available by request