E545-0111 Screening compound: N~1~-(2,5-dimethylphenyl)-2-[3-(2-furylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamide

E545-0111 Screening compound: N~1~-(2,5-dimethylphenyl)-2-[3-(2-furylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamide
E545-0111 Screening compound: N~1~-(2,5-dimethylphenyl)-2-[3-(2-furylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E545-0111
N~1~-(2,5-dimethylphenyl)-2-[3-(2-furylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamide

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

E545-0111

Molecular Formula

C25H21N3O5 (C25 H21 N3 O5)

Compound Name

N~1~-(2,5-dimethylphenyl)-2-[3-(2-furylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamide

IUPAC name

N-(25-dimethylphenyl)-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}acetamide

SMILES

Cc1cc(NC(CN(c2c(C(N3Cc4ccco4)=O)oc4c2cccc4)C3=O)=O)c(C)cc1

InChI

InChI=1S/C25H21N3O5/c1-15-9-10-16(2)19(12-15)26-21(29)14-27-22-18-7-3-4-8-20(18)33-23(22)24(30)28(25(27)31)13-17-6-5-11-32-17/h3-12H,13-14H2,1-2H3,(H,26,29)

InChI Key

MVVCHVOVIYKDRY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14898094

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

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.200

Distribution Coefficient, logD

4.200

Water Solubility, LogSw

-4.29

Polar Surface Area

70.772

Acid Dissociation Constant (pKa)

12.79

Base Dissociation Constant (pKb)

0.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

E545-0111 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 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
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with E545-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E545-0111?
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What is the minimum amount of E545-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E545-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E545-0111
  • 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 E545-0111 available by request