E544-0439 Screening compound: 2-{[2-(2-fluorophenyl)-6-(hydroxymethyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}-1-piperidino-1-ethanone

E544-0439 Screening compound: 2-{[2-(2-fluorophenyl)-6-(hydroxymethyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}-1-piperidino-1-ethanone
E544-0439 Screening compound: 2-{[2-(2-fluorophenyl)-6-(hydroxymethyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}-1-piperidino-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound E544-0439
2-{[2-(2-fluorophenyl)-6-(hydroxymethyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}-1-piperidino-1-ethanone

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

E544-0439

Molecular Formula

C25H25FN4O3S (C25 H25 FN4 O3 S)

Compound Name

2-{[2-(2-fluorophenyl)-6-(hydroxymethyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}-1-piperidino-1-ethanone

IUPAC name

2-{[5-(2-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4613-triazatricyclo[8.4.0.0^{38}]tetradeca-1(10)3(8)461113-hexaen-7-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one

SMILES

Cc1ncc(CO)c(C2)c1Oc1c2c(SCC(N2CCCCC2)=O)nc(-c(cccc2)c2F)n1

InChI

InChI=1S/C25H25FN4O3S/c1-15-22-18(16(13-31)12-27-15)11-19-24(33-22)28-23(17-7-3-4-8-20(17)26)29-25(19)34-14-21(32)30-9-5-2-6-10-30/h3-4,7-8,12,31H,2,5-6,9-11,13-14H2,1H3

InChI Key

DWMJZQROZJUKCR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14897907

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.322

Distribution Coefficient, logD

3.319

Water Solubility, LogSw

-3.61

Polar Surface Area

69.037

Acid Dissociation Constant (pKa)

9.58

Base Dissociation Constant (pKb)

2.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

E544-0439 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with E544-0439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E544-0439?
Check Price and Availability of E544-0439, 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 E544-0439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E544-0439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E544-0439
  • 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 E544-0439 available by request