E545-0126 Screening compound: 2-[3-(2-furylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-phenethylacetamide

E545-0126 Screening compound: 2-[3-(2-furylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-phenethylacetamide
E545-0126 Screening compound: 2-[3-(2-furylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-phenethylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E545-0126
2-[3-(2-furylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-phenethylacetamide

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

E545-0126

Molecular Formula

C25H21N3O5 (C25 H21 N3 O5)

Compound Name

2-[3-(2-furylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-phenethylacetamide

IUPAC name

2-{5-[(furan-2-yl)methyl]-46-dioxo-8-oxa-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)1012-tetraen-3-yl}-N-(2-phenylethyl)acetamide

SMILES

O=C(CN(c1c(C(N2Cc3ccco3)=O)oc3c1cccc3)C2=O)NCCc1ccccc1

InChI

InChI=1S/C25H21N3O5/c29-21(26-13-12-17-7-2-1-3-8-17)16-27-22-19-10-4-5-11-20(19)33-23(22)24(30)28(25(27)31)15-18-9-6-14-32-18/h1-11,14H,12-13,15-16H2,(H,26,29)

InChI Key

LXLBKHSYUBDSAF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06744079

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.511

Distribution Coefficient, logD

3.511

Water Solubility, LogSw

-3.66

Polar Surface Area

72.633

Acid Dissociation Constant (pKa)

14.71

Base Dissociation Constant (pKb)

-0.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

E545-0126 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E545-0126 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E545-0126?
Check Price and Availability of E545-0126, 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 E545-0126 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E545-0126
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E545-0126
  • 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 E545-0126 available by request