E545-0732 Screening compound: 3-(4-methoxybenzyl)-1-[3-(trifluoromethyl)benzyl][1]benzofuro[3,2-d]pyrimidine-2,4(1H,3H)-dione

E545-0732 Screening compound: 3-(4-methoxybenzyl)-1-[3-(trifluoromethyl)benzyl][1]benzofuro[3,2-d]pyrimidine-2,4(1H,3H)-dione
E545-0732 Screening compound: 3-(4-methoxybenzyl)-1-[3-(trifluoromethyl)benzyl][1]benzofuro[3,2-d]pyrimidine-2,4(1H,3H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E545-0732
3-(4-methoxybenzyl)-1-[3-(trifluoromethyl)benzyl][1]benzofuro[3,2-d]pyrimidine-2,4(1H,3H)-dione

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

E545-0732

Molecular Formula

C26H19F3N2O4 (C26 H19 F3 N2 O4)

Compound Name

3-(4-methoxybenzyl)-1-[3-(trifluoromethyl)benzyl][1]benzofuro[3,2-d]pyrimidine-2,4(1H,3H)-dione

IUPAC name

5-[(4-methoxyphenyl)methyl]-3-{[3-(trifluoromethyl)phenyl]methyl}-8-oxa-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)1012-tetraene-46-dione

SMILES

COc1ccc(CN(C(c(oc2c3cccc2)c3N2Cc3cccc(C(F)(F)F)c3)=O)C2=O)cc1

InChI

InChI=1S/C26H19F3N2O4/c1-34-19-11-9-16(10-12-19)14-31-24(32)23-22(20-7-2-3-8-21(20)35-23)30(25(31)33)15-17-5-4-6-18(13-17)26(27,28)29/h2-13H,14-15H2,1H3

InChI Key

FQANJCALJOIYMQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07655527

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.238

Distribution Coefficient, logD

6.238

Water Solubility, LogSw

-5.97

Polar Surface Area

48.115

Acid Dissociation Constant (pKa)

27.75

Base Dissociation Constant (pKb)

-7.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

E545-0732 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Human Proteases Annotated Library (2868 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 E545-0732 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E545-0732?
Check Price and Availability of E545-0732, 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 E545-0732 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E545-0732
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E545-0732
  • 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 E545-0732 available by request