E545-0589 Screening compound: N~1~-benzyl-2-[3-(4-chlorophenyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamide

E545-0589 Screening compound: N~1~-benzyl-2-[3-(4-chlorophenyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamide
E545-0589 Screening compound: N~1~-benzyl-2-[3-(4-chlorophenyl)-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 E545-0589
N~1~-benzyl-2-[3-(4-chlorophenyl)-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

E545-0589

Molecular Formula

C25H18ClN3O4 (C25 H18 ClN3 O4)

Compound Name

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

IUPAC name

N-benzyl-2-[5-(4-chlorophenyl)-46-dioxo-8-oxa-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)1012-tetraen-3-yl]acetamide

SMILES

O=C(CN(c1c(C(N2c(cc3)ccc3Cl)=O)oc3c1cccc3)C2=O)NCc1ccccc1

InChI

InChI=1S/C25H18ClN3O4/c26-17-10-12-18(13-11-17)29-24(31)23-22(19-8-4-5-9-20(19)33-23)28(25(29)32)15-21(30)27-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,27,30)

InChI Key

KNDQMMBDQNZEEJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14898179

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.89

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.375

Distribution Coefficient, logD

4.375

Water Solubility, LogSw

-4.71

Polar Surface Area

64.432

Acid Dissociation Constant (pKa)

13.42

Base Dissociation Constant (pKb)

-1.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

E545-0589 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 E545-0589 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E545-0589?
Check Price and Availability of E545-0589, 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 E545-0589 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E545-0589
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E545-0589
  • 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 E545-0589 available by request