E545-0712 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxybenzyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamide

E545-0712 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxybenzyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamide
E545-0712 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxybenzyl)-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 E545-0712
N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxybenzyl)-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

E545-0712

Molecular Formula

C28H23N3O7 (C28 H23 N3 O7)

Compound Name

N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxybenzyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-2-{5-[(4-methoxyphenyl)methyl]-46-dioxo-8-oxa-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)1012-tetraen-3-yl}acetamide

SMILES

COc1ccc(CN(C(c(oc2c3cccc2)c3N2CC(Nc(cc3)cc4c3OCCO4)=O)=O)C2=O)cc1

InChI

InChI=1S/C28H23N3O7/c1-35-19-9-6-17(7-10-19)15-31-27(33)26-25(20-4-2-3-5-21(20)38-26)30(28(31)34)16-24(32)29-18-8-11-22-23(14-18)37-13-12-36-22/h2-11,14H,12-13,15-16H2,1H3,(H,29,32)

InChI Key

GOTCAOORTZXKPE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07808011

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.860

Distribution Coefficient, logD

3.860

Water Solubility, LogSw

-4.16

Polar Surface Area

87.088

Acid Dissociation Constant (pKa)

11.54

Base Dissociation Constant (pKb)

1.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.90

E545-0712 in Drug Discovery

Included in Screening Libraries

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with E545-0712 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E545-0712?
Check Price and Availability of E545-0712, 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 E545-0712 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E545-0712
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E545-0712
  • 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 E545-0712 available by request