4449-0896 Screening compound: ethyl 2-(4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetate

4449-0896 Screening compound: ethyl 2-(4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetate
4449-0896 Screening compound: ethyl 2-(4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4449-0896
ethyl 2-(4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetate

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

4449-0896

Molecular Formula

C15H16N2O6 (C15 H16 N2 O6)

Compound Name

ethyl 2-(4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetate

IUPAC name

ethyl 2-(4-{[(4E)-25-dioxoimidazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetate

SMILES

CCOC(COc(ccc(/C=C(\C(N1)=O)/NC1=O)c1)c1OC)=O

InChI

InChI=1S/C15H16N2O6/c1-3-22-13(18)8-23-11-5-4-9(7-12(11)21-2)6-10-14(19)17-15(20)16-10/h4-7H,3,8H2,1-2H3,(H2,16,17,19,20)

InChI Key

XTENFPBZKBCIGQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03728940

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

320.3

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.498

Distribution Coefficient, logD

0.496

Water Solubility, LogSw

-2.04

Polar Surface Area

84.686

Acid Dissociation Constant (pKa)

9.68

Base Dissociation Constant (pKb)

-4.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.70

4449-0896 in Drug Discovery

Included in Screening Libraries

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

NOTUM (Wnt signaling) Library (3881 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4449-0896 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4449-0896?
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What is the minimum amount of 4449-0896 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4449-0896
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4449-0896
  • 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 4449-0896 available by request