4545-1093 Screening compound: 4-(5-{[(4E)-1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl}furan-2-yl)benzoic acid

4545-1093 Screening compound: 4-(5-{[(4E)-1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl}furan-2-yl)benzoic acid
4545-1093 Screening compound: 4-(5-{[(4E)-1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl}furan-2-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4545-1093
4-(5-{[(4E)-1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl}furan-2-yl)benzoic acid

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

4545-1093

Molecular Formula

C22H15BrN2O5 (C22 H15 BrN2 O5)

Compound Name

4-(5-{[(4E)-1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl}furan-2-yl)benzoic acid

IUPAC name

4-(5-{[(4E)-1-[(4-bromophenyl)methyl]-25-dioxoimidazolidin-4-ylidene]methyl}furan-2-yl)benzoic acid

SMILES

OC(c(cc1)ccc1-c1ccc(/C=C(\C(N2Cc(cc3)ccc3Br)=O)/NC2=O)o1)=O

InChI

InChI=1S/C22H15BrN2O5/c23-16-7-1-13(2-8-16)12-25-20(26)18(24-22(25)29)11-17-9-10-19(30-17)14-3-5-15(6-4-14)21(27)28/h1-11H,12H2,(H,24,29)(H,27,28)

InChI Key

APKIRSLVYJMMHZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03103095

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.28

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.285

Distribution Coefficient, logD

1.557

Water Solubility, LogSw

-5.43

Polar Surface Area

76.648

Acid Dissociation Constant (pKa)

3.67

Base Dissociation Constant (pKb)

-0.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

4545-1093 in Drug Discovery

Included in Screening Libraries

CORONAVIRUS Library (20774 compounds)

PLpro Library (6343 compounds)

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4545-1093 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4545-1093?
Check Price and Availability of 4545-1093, 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 4545-1093 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4545-1093
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4545-1093
  • 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 4545-1093 available by request