E544-0079 Screening compound: 2-{[6-(hydroxymethyl)-2-(2-methoxyphenyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}-1-piperidino-1-ethanone

E544-0079 Screening compound: 2-{[6-(hydroxymethyl)-2-(2-methoxyphenyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}-1-piperidino-1-ethanone
E544-0079 Screening compound: 2-{[6-(hydroxymethyl)-2-(2-methoxyphenyl)-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 E544-0079
2-{[6-(hydroxymethyl)-2-(2-methoxyphenyl)-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

E544-0079

Molecular Formula

C26H28N4O4S (C26 H28 N4 O4 S)

Compound Name

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

IUPAC name

2-{[11-(hydroxymethyl)-5-(2-methoxyphenyl)-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)c2OC)n1

InChI

InChI=1S/C26H28N4O4S/c1-16-23-19(17(14-31)13-27-16)12-20-25(34-23)28-24(18-8-4-5-9-21(18)33-2)29-26(20)35-15-22(32)30-10-6-3-7-11-30/h4-5,8-9,13,31H,3,6-7,10-12,14-15H2,1-2H3

InChI Key

NIHDZBOENNWHCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14897815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.149

Distribution Coefficient, logD

3.146

Water Solubility, LogSw

-3.31

Polar Surface Area

76.667

Acid Dissociation Constant (pKa)

9.58

Base Dissociation Constant (pKb)

3.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.50

E544-0079 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with E544-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E544-0079?
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What is the minimum amount of E544-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E544-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E544-0079
  • 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 E544-0079 available by request